4-[(3-butanoyl-6-chloranyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]benzoic acid

Systemtic Name: 4-[(3-butanoyl-6-chloranyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]benzoic acid Openeye Name: 4-(3-butanoyl-6-chloro-4-phenyl-1H-isoquinoline-2-carbonyl)benzoic acid CAS Name: 4-[[6-chloro-3-(1-oxobutyl)-4-phenyl-1H-isoquinolin-2-yl]-oxomethyl]benzoic acid IUPAC Name: 4-(3-butanoyl-6-chloro-4-phenyl-1H-isoquinoline-2-carbonyl)benzoic acid Traditional Name: 4-(3-butyryl-6-chloro-4-phenyl-1H-isoquinoline-2-carbonyl)benzoic acid Formula: C27H22ClNO4 MolecularWeight: 459.92088

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)C(=O)O)C=CC(=C2)Cl)C4=CC=CC=C4

Isomeric SMILES

CCCC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)C(=O)O)C=CC(=C2)Cl)C4=CC=CC=C4

InChI

InChI=1S/C27H22ClNO4/c1-2-6-23(30)25-24(17-7-4-3-5-8-17)22-15-21(28)14-13-20(22)16-29(25)26(31)18-9-11-19(12-10-18)27(32)33/h3-5,7-15H,2,6,16H2,1H3,(H,32,33)