A series of 2, 4, 5-trisubstituted oxazole: Synthesis, characterization and DFT modelling

• Trisubstituted oxazoles were synthesized and fully characterized.
• Single crystal X-ray diffraction (SCXRD) analysis of two compounds was achieved.
• Compounds 5b and 5e showed different crystal packing (1D and 3D).
• The obtained experimental results were correlated with DFT calculations.

A new series of 2,4,5-trisubstituted oxazole were synthesized with good yields using simple methodology. All the compounds were thoroughly characterized by IR, NMR (1H and 13C) and mass spectrometry and structures of 2-(4-butyloxyphenyl)-4,5-dimethyloxazole (5b) and 4,5-dimethyl-2-(4-(octyloxy)phenyl)oxazole(5e) were unambiguously determined by X-ray crystallography. Evidently, the crystal structures of these compounds showed C–H⋯N and C–H⋯O intermolecular interactions. The electronic structures of these compounds were also studied by DFT at B3LYP/6-311G ++ level of theory.

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