4-(azepan-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile

Systemtic Name: 4-(azepan-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile Openeye Name: 4-(azepan-1-yl)-5-[2-methyl-4-(m-tolyl)phenoxy]phthalonitrile CAS Name: 4-(1-azepanyl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile IUPAC Name: 4-(azepan-1-yl)-5-[2-methyl-4-(3-methylphenyl)phenoxy]benzene-1,2-dicarbonitrile Traditional Name: 4-(azepan-1-yl)-5-[2-methyl-4-(m-tolyl)phenoxy]phthalonitrile Formula: C28H27N3O MolecularWeight: 421.53348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=CC(=C(C=C2)OC3=C(C=C(C(=C3)C#N)C#N)N4CCCCCC4)C

Isomeric SMILES

CC1=CC=CC(=C1)C2=CC(=C(C=C2)OC3=C(C=C(C(=C3)C#N)C#N)N4CCCCCC4)C

InChI

InChI=1S/C28H27N3O/c1-20-8-7-9-22(14-20)23-10-11-27(21(2)15-23)32-28-17-25(19-30)24(18-29)16-26(28)31-12-5-3-4-6-13-31/h7-11,14-17H,3-6,12-13H2,1-2H3