6-chloranyl-4-[3-(hydroxymethyl)phenyl]-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid

Systemtic Name: 6-chloranyl-4-[3-(hydroxymethyl)phenyl]-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid Openeye Name: 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxo-2-(phenylmethyl)-3-isoquinolinecarboxylic acid IUPAC Name: 2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 2-benzyl-6-chloro-1-keto-4-(3-methylolphenyl)isoquinoline-3-carboxylic acid Formula: C24H18ClNO4 MolecularWeight: 419.85702

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Cl)C4=CC(=CC=C4)CO)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Cl)C4=CC(=CC=C4)CO)C(=O)O

InChI

InChI=1S/C24H18ClNO4/c25-18-9-10-19-20(12-18)21(17-8-4-7-16(11-17)14-27)22(24(29)30)26(23(19)28)13-15-5-2-1-3-6-15/h1-12,27H,13-14H2,(H,29,30)