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

Systemtic Name: 2-[(4-carboxyphenyl)methyl]-6-chloranyl-4-[3-(hydroxymethyl)phenyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid Openeye Name: 2-[(4-carboxyphenyl)methyl]-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 2-[(4-carboxyphenyl)methyl]-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxo-3-isoquinolinecarboxylic acid IUPAC Name: 2-[(4-carboxyphenyl)methyl]-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 2-(4-carboxybenzyl)-6-chloro-1-keto-4-(3-methylolphenyl)isoquinoline-3-carboxylic acid Formula: C25H18ClNO6 MolecularWeight: 463.86652

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CO)C2=C(N(C(=O)C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CO)C2=C(N(C(=O)C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C25H18ClNO6/c26-18-8-9-19-20(11-18)21(17-3-1-2-15(10-17)13-28)22(25(32)33)27(23(19)29)12-14-4-6-16(7-5-14)24(30)31/h1-11,28H,12-13H2,(H,30,31)(H,32,33)