Synthesis, experimental and theoretical studies on highly functionalized novel 4H-pyran-3-carboxylate

Add time:07/20/2019    Source:sciencedirect.com

A facile methodology for the synthesis of a multifunctional 4H-pyran -3-carboxylate, 2-(methacryloyloxy)ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate (1) via a single-step multicomponent reaction of 2-(methacryloyloxy)ethyl 3-oxobutanoate with an aldehyde and malononitrile utilizing K2CO3 as a catalyst in aqueous medium has been proposed. Excellent yield, operational ease, trouble-free work-up, eco-friendly and ready availability of catalyst are the key features of this protocol. The confirmation of the structure relies on analytical investigations such as NMR, FT-IR, and single crystal X-ray crystallography. Theoretically calculated FT-IR spectral data of the synthesized molecule were compared with the experimental ones. A good consistency between the observed and calculated spectral data was found. Further, Mulliken population, HOMO-LUMO and MEP analysis have also been executed.

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