2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethylphenyl)-1-oxidanylidene-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethylphenyl)-1-oxidanylidene-isoquinoline-3-carboxylic acid Openeye Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethylphenyl)-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethylphenyl)-1-oxo-3-isoquinolinecarboxylic acid IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4-dimethylphenyl)-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 4-(3,4-dimethylphenyl)-2-homoveratryl-1-keto-isoquinoline-3-carboxylic acid Formula: C28H27NO5 MolecularWeight: 457.51768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=C(N(C(=O)C3=CC=CC=C32)CCC4=CC(=C(C=C4)OC)OC)C(=O)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=C(N(C(=O)C3=CC=CC=C32)CCC4=CC(=C(C=C4)OC)OC)C(=O)O)C

InChI

InChI=1S/C28H27NO5/c1-17-9-11-20(15-18(17)2)25-21-7-5-6-8-22(21)27(30)29(26(25)28(31)32)14-13-19-10-12-23(33-3)24(16-19)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,31,32)