4-[2-(2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)carbonyloxybutanoylamino]benzoic acid

Systemtic Name: 4-[2-(2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)carbonyloxybutanoylamino]benzoic acid Openeye Name: 4-[2-(2-methyl-1-oxo-4-phenyl-isoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid CAS Name: 4-[[2-[(2-methyl-1-oxo-4-phenyl-3-isoquinolinyl)-oxomethoxy]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid Traditional Name: 4-[2-(1-keto-2-methyl-4-phenyl-isoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid Formula: C28H24N2O6 MolecularWeight: 484.49996

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)OC(=O)C2=C(C3=CC=CC=C3C(=O)N2C)C4=CC=CC=C4

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)OC(=O)C2=C(C3=CC=CC=C3C(=O)N2C)C4=CC=CC=C4

InChI

InChI=1S/C28H24N2O6/c1-3-22(25(31)29-19-15-13-18(14-16-19)27(33)34)36-28(35)24-23(17-9-5-4-6-10-17)20-11-7-8-12-21(20)26(32)30(24)2/h4-16,22H,3H2,1-2H3,(H,29,31)(H,33,34)