2-[4-[(3-butyl-5-methylsulfanyl-4-oxidanylidene-quinolin-1-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(3-butyl-5-methylsulfanyl-4-oxidanylidene-quinolin-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(3-butyl-5-methylsulfanyl-4-oxo-1-quinolyl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[[3-butyl-5-(methylthio)-4-oxo-1-quinolinyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(3-butyl-5-methylsulfanyl-4-oxoquinolin-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[3-butyl-4-keto-5-(methylthio)-1-quinolyl]methyl]phenyl]benzoic acid Formula: C28H27NO3S MolecularWeight: 457.58388

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CN(C2=C(C1=O)C(=CC=C2)SC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCC1=CN(C2=C(C1=O)C(=CC=C2)SC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C28H27NO3S/c1-3-4-8-21-18-29(24-11-7-12-25(33-2)26(24)27(21)30)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)28(31)32/h5-7,9-16,18H,3-4,8,17H2,1-2H3,(H,31,32)