SemOpenAlex |

SemOpenAlex

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313333970> ?p ?o ?g. }

Showing items 1 to 100 of ±112 with 100 items per page.

W4313333970 endingPage "100869" @default.
W4313333970 startingPage "100869" @default.
W4313333970 abstract "Because bioactive ester derivatives are important pharmacophores, the current study focuses on the synthesis and evaluation of their pharmacological activity. In this case, novel 1,3-diethyl 2-(4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-phenylpropyl]-2,5-dimethylphenylmethyl)-2-phenylpropanedioate (C36H42O8) was synthesized in good yield. Elemental analysis, mass spectroscopy, FT-IR and NMR spectroscopy are used to analyse the compound. The X-ray diffraction examination of a single crystal indicates that the molecular structure crystallises in the monoclinic space group P21/n, with half of the molecule being crystallographically unique (Z' = 0.5) with Z = 2. Surprisingly, the inversion centre is located at the centre of the methyl-substituted benzene ring, which generates the entire molecule via symmetry operation. Crystallographic and computational chemistry technologies are used to examine the nature and strength of intermolecular interactions amongst inversion-related dimers (Hirshfeld surface, energy framework, QTAIM and NCI analysis). Koopman's approximation was used to calculate the frontier molecular orbitals, HOMO-LUMO energy gap, and associated reactive parameters. Furthermore, molecular docking experiments demonstrated the compound with Antieczematic proteins as well as protein-ligand interactions, hydrogen bond interactions are delibrated." @default.
W4313333970 created "2023-01-06" @default.
W4313333970 creator A5000037137 @default.
W4313333970 creator A5004131969 @default.
W4313333970 creator A5012310407 @default.
W4313333970 creator A5020433027 @default.
W4313333970 creator A5022384198 @default.
W4313333970 creator A5043825284 @default.
W4313333970 creator A5050023497 @default.
W4313333970 creator A5051250982 @default.
W4313333970 creator A5071734287 @default.
W4313333970 date "2023-02-01" @default.
W4313333970 modified "2023-09-26" @default.
W4313333970 title "Synthesis, structural and theoretical investigations on 3-diethyl 2-({4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-phenylpropyl]-2,5-dimethylphenyl}methyl)-2-phenylpropanedioate" @default.
W4313333970 cites W1974270099 @default.
W4313333970 cites W1978839734 @default.
W4313333970 cites W1993995978 @default.
W4313333970 cites W1995304732 @default.
W4313333970 cites W2012488984 @default.
W4313333970 cites W2013495482 @default.
W4313333970 cites W2021418430 @default.
W4313333970 cites W2022285221 @default.
W4313333970 cites W2038830879 @default.
W4313333970 cites W2039503369 @default.
W4313333970 cites W2043737771 @default.
W4313333970 cites W2055359016 @default.
W4313333970 cites W2059205366 @default.
W4313333970 cites W2069384448 @default.
W4313333970 cites W2082921697 @default.
W4313333970 cites W2093340456 @default.
W4313333970 cites W2101401014 @default.
W4313333970 cites W2103517584 @default.
W4313333970 cites W2105668062 @default.
W4313333970 cites W2131350133 @default.
W4313333970 cites W2132454074 @default.
W4313333970 cites W2132525235 @default.
W4313333970 cites W2143981217 @default.
W4313333970 cites W2145538332 @default.
W4313333970 cites W2758918724 @default.
W4313333970 cites W2991188715 @default.
W4313333970 cites W3078298080 @default.
W4313333970 cites W3093102954 @default.
W4313333970 cites W3178928888 @default.
W4313333970 cites W3198052468 @default.
W4313333970 cites W4200096504 @default.
W4313333970 cites W4200291914 @default.
W4313333970 doi "https://doi.org/10.1016/j.jics.2022.100869" @default.
W4313333970 hasPublicationYear "2023" @default.
W4313333970 type Work @default.
W4313333970 citedByCount "0" @default.
W4313333970 crossrefType "journal-article" @default.
W4313333970 hasAuthorship W4313333970A5000037137 @default.
W4313333970 hasAuthorship W4313333970A5004131969 @default.
W4313333970 hasAuthorship W4313333970A5012310407 @default.
W4313333970 hasAuthorship W4313333970A5020433027 @default.
W4313333970 hasAuthorship W4313333970A5022384198 @default.
W4313333970 hasAuthorship W4313333970A5043825284 @default.
W4313333970 hasAuthorship W4313333970A5050023497 @default.
W4313333970 hasAuthorship W4313333970A5051250982 @default.
W4313333970 hasAuthorship W4313333970A5071734287 @default.
W4313333970 hasConcept C112887158 @default.
W4313333970 hasConcept C115624301 @default.
W4313333970 hasConcept C139358910 @default.
W4313333970 hasConcept C14158195 @default.
W4313333970 hasConcept C147597530 @default.
W4313333970 hasConcept C166950319 @default.
W4313333970 hasConcept C178790620 @default.
W4313333970 hasConcept C185592680 @default.
W4313333970 hasConcept C2780263894 @default.
W4313333970 hasConcept C2781083472 @default.
W4313333970 hasConcept C32909587 @default.
W4313333970 hasConcept C544153396 @default.
W4313333970 hasConcept C61276311 @default.
W4313333970 hasConcept C71240020 @default.
W4313333970 hasConcept C8010536 @default.
W4313333970 hasConcept C90150868 @default.
W4313333970 hasConceptScore W4313333970C112887158 @default.
W4313333970 hasConceptScore W4313333970C115624301 @default.
W4313333970 hasConceptScore W4313333970C139358910 @default.
W4313333970 hasConceptScore W4313333970C14158195 @default.
W4313333970 hasConceptScore W4313333970C147597530 @default.
W4313333970 hasConceptScore W4313333970C166950319 @default.
W4313333970 hasConceptScore W4313333970C178790620 @default.
W4313333970 hasConceptScore W4313333970C185592680 @default.
W4313333970 hasConceptScore W4313333970C2780263894 @default.
W4313333970 hasConceptScore W4313333970C2781083472 @default.
W4313333970 hasConceptScore W4313333970C32909587 @default.
W4313333970 hasConceptScore W4313333970C544153396 @default.
W4313333970 hasConceptScore W4313333970C61276311 @default.
W4313333970 hasConceptScore W4313333970C71240020 @default.
W4313333970 hasConceptScore W4313333970C8010536 @default.
W4313333970 hasConceptScore W4313333970C90150868 @default.
W4313333970 hasIssue "2" @default.
W4313333970 hasLocation W43133339701 @default.
W4313333970 hasOpenAccess W4313333970 @default.
W4313333970 hasPrimaryLocation W43133339701 @default.
W4313333970 hasRelatedWork W1991883810 @default.
W4313333970 hasRelatedWork W2031538813 @default.