Synthesis, cyrstal structure, fungicidal activity and molecular docking of nicotinic acyl urea derivatives

A series of nicotinic acyl urea derivatives were designed using boscalid as a lead compound. They were synthesized via four steps. Their structures were confirmed by H-1 NMR, HRMS and X-ray diffraction. Some of these new nicotinic acyl urea derivatives(4d, 4g, 4h and 4k) had moderate fungicidal activity against Gibberella zeae, Sclerotinia sclerotiorum, Rhizoctonia solani, Botrytis cinerea and Physalospora piricola at 50 mg/L, which is a little weaker than the commercial fungicide fluxapyroxad. The SAR was studied by using molecular docking. (c) 2019 Elsevier B.V. All rights reserved.