4-butoxy-6,7-bis(chloranyl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid

Systemtic Name: 4-butoxy-6,7-bis(chloranyl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid Openeye Name: 2-benzyl-4-butoxy-6,7-dichloro-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 4-butoxy-6,7-dichloro-1-oxo-2-(phenylmethyl)-3-isoquinolinecarboxylic acid IUPAC Name: 2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 2-benzyl-4-butoxy-6,7-dichloro-1-keto-isoquinoline-3-carboxylic acid Formula: C21H19Cl2NO4 MolecularWeight: 420.28586

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=CC(=C(C=C21)Cl)Cl)CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=CC(=C(C=C21)Cl)Cl)CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H19Cl2NO4/c1-2-3-9-28-19-14-10-16(22)17(23)11-15(14)20(25)24(18(19)21(26)27)12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,26,27)