Molecule ID: 9927652

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

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

SMILES: COc1ccc(CC(C#N)/C(C#N)=C/c2ccc(OC)c(O)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][C][O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C20H18N2O3/c1-24-18-6-3-14(4-7-18)9-16(12-21)17(13-22)10-15-5-8-20(25-2)19(23)11-15/h3-8,10-11,16,23H,9H2,1-2H3/b17-10+

Molecular Properties:
- Polar Surface Area: 86.3 Ų
- LogP: 3.3