Synthesis, structural elucidation, Hirshfeld surface, DFT, pharmacophore, and in silico studies of a piperonal derivative: A study based on experimental and theoretical methods

Key Points

• The synthesis of a piperonal derivative reveals new structural insights and potential applications.
• Hirshfeld surface analysis indicates specific intermolecular interactions, aiding structural understanding.
• The study employs DFT calculations to confirm molecular geometry and electronic properties of the compound.
• In silico studies highlight the pharmacophore, proposing its potential for further drug design in medicinal chemistry.