4-(3-carboxyphenyl)-6-chloranyl-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid

Systemtic Name: 4-(3-carboxyphenyl)-6-chloranyl-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid Openeye Name: 2-benzyl-4-(3-carboxyphenyl)-6-chloro-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 4-(3-carboxyphenyl)-6-chloro-1-oxo-2-(phenylmethyl)-3-isoquinolinecarboxylic acid IUPAC Name: 2-benzyl-4-(3-carboxyphenyl)-6-chloro-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 2-benzyl-4-(3-carboxyphenyl)-6-chloro-1-keto-isoquinoline-3-carboxylic acid Formula: C24H16ClNO5 MolecularWeight: 433.84054

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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)C(=O)O)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C24H16ClNO5/c25-17-9-10-18-19(12-17)20(15-7-4-8-16(11-15)23(28)29)21(24(30)31)26(22(18)27)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,29)(H,30,31)