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

Systemtic Name: 6-chloranyl-2-[(E)-3-methylbutylideneamino]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-chloro-2-[(E)-3-methylbutylideneamino]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-chloro-2-[(E)-3-methylbutylideneamino]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-chloro-2-[(E)-3-methylbutylideneamino]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-chloro-1-keto-2-[(E)-3-methylbutylideneamino]-4-phenyl-isoquinoline-3-carboxylic acid Formula: C21H19ClN2O3 MolecularWeight: 382.84016

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC=NN1C(=C(C2=C(C1=O)C=CC(=C2)Cl)C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC(C)C/C=N/N1C(=C(C2=C(C1=O)C=CC(=C2)Cl)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H19ClN2O3/c1-13(2)10-11-23-24-19(21(26)27)18(14-6-4-3-5-7-14)17-12-15(22)8-9-16(17)20(24)25/h3-9,11-13H,10H2,1-2H3,(H,26,27)/b23-11+