Synthesis, crystal structure, and dft study of 1-cyclopentyl-3-(3-hydroxyphenyl)urea

1-Cyclopentyl-3-(3-hydroxyphenyl)urea is a urea derivative that is critical in several ways. This compound was synthesized via two-step substitution (nucleophilic, electrophilic) and one-step oxidation and was characterized by H-1 NMR, C-13 NMR, FT-IR, MS, and single-crystal X-ray diffraction. The compound was optimized by DFT, and the results were compared with X-ray diffraction data. The DFT-optimized structure was consistent with the single-crystal structure determined by single-crystal X-ray diffraction. In addition, the frontier molecular orbitals were calculated to reveal the structural features and physicochemical properties of the molecules.