Molecule ID: 5889665

IUPAC Name: (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one

Description: The molecule is a mixture of (E)- and (Z)-dimethomorph in an unspecified ratio. It is used as a systemic fungicide used on vines, potatoes, and greenhouse crops; only the Z isomer has fungicidal activity. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains an (E)-dimethomorph and a (Z)-dimethomorph.

SMILES: COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][/C][=Branch1][=C][=C][/C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][O][C]

InChI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+

Molecular Properties:
- Polar Surface Area: 48.0 Ų
- LogP: 3.9