Experimental and Computational Analysis of (3 E )‐3‐(2,4‐dimethoxybenzylidene)‐2,3‐dihydro‐4 H ‐chromen‐4‐one Using Spectral, DFT, Topology, ADME, and Molecular Dynamics

ABSTRACT The compound (3 E )‐3‐(2,4‐dimethoxybenzylidene)‐2,3‐dihydro‐4 H ‐chromen‐4‐one (DMBDHC) was thoroughly studied using a combination of experimental techniques and computational methods. DMBDHC was thoroughly characterized using nuclear magnetic resonance (NMR), FT‐IR, FT‐Raman, and thermogravimetric‐differential thermal analysis (TG‐DTA), confirming its symmetric chromone structure, strong hydrogen bonding, and high thermal stability with a melting point of 135.72°C. DFT calculations optimized geometric parameters and revealed a hyperpolarizability about 20 times that of urea, indicating strong NLO potential. NBO, highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO), molecular electrostatic potential (MEP), and Fukui analyses highlighted significant charge transfer, chemical stability, and reactivity. Electron localization function (ELF), localized orbital locator (LOL), and non‐covalent interaction (NCI) analyses supported molecular stability and favorable interactions. DMBDHC meets Lipinski's rule of five with good ADMET properties, low toxicity, and no allergenicity. Protein modelling and molecular dynamics confirmed stable binding and rigidity, suggesting DMBDHC's promise in therapeutic and nonlinear optical applications.