Synthesis, structural and theoretical investigations on 3-diethyl 2-({4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-pheny lpropyl]-2,5-dimethylphenyl}methyl)-2-phenylpropanedioate

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-(ethox-ycarbonyl)-3-oxo-2-phenylpropyl]-2,5-dimethylphenylmethyl)-2-phenylpropanedioate (C36H42O8) was synthe-sized 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 technol-ogies are used to examine the nature and strength of intermolecular interactions amongst inversion-related di-mers (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.