Molecule ID: 10315720

IUPAC Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]butanedinitrile

Description: The molecule is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 3,4-dimethoxybenzylidene groups at positions 3 and 2 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of methoxybenzenes and a dinitrile.

SMILES: COc1ccc(CC(C#N)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1

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

InChI: InChI=1S/C21H20N2O3/c1-24-19-7-4-15(5-8-19)10-17(13-22)18(14-23)11-16-6-9-20(25-2)21(12-16)26-3/h4-9,11-12,17H,10H2,1-3H3/b18-11+

Molecular Properties:
- Polar Surface Area: 75.3 Ų
- LogP: 3.6