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The efficiency of ethyl-p-methoxycinnamate and its derivatives as corrosion inhibitors of iron corrosion in acid environment has been studied to find the relationship between molecular structure parameters with the efficiency of corrosion inhibition. The MP2 perturbation theory was applied to calculate molecular structure and electronic parameters. Computational and experimental corrosion inhibition efficiency show that the electronic properties of molecules, including the orbital molecular frontier energy (HOMO and LUMO energy), ionization potential, electron affinity, electronegativity, softness, hardness, number of electron transfer from inhibitor to metal, and interaction energy have a strong relationship with inhibition performance. Furthermore, Fukui function obtained from natural bond orbital analysis was employed to study the interactions between inhibitors with iron metal in more detail. The presence of heteroatom and electron donor groups within the frameworks of inhibitors has a significant effect on corrosion inhibition performance.