4-[[6-[3-(3-cyanophenyl)prop-1-ynyl]-4-oxidanylidene-1H-quinolin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[6-[3-(3-cyanophenyl)prop-1-ynyl]-4-oxidanylidene-1H-quinolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-[3-(3-cyanophenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[3-(3-cyanophenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid IUPAC Name: 4-[[6-[3-(3-cyanophenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[6-[3-(3-cyanophenyl)prop-1-ynyl]-4-keto-1H-quinolin-3-yl]methyl]benzoic acid Formula: C27H18N2O3 MolecularWeight: 418.44342

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CC#CC2=CC3=C(C=C2)NC=C(C3=O)CC4=CC=C(C=C4)C(=O)O)C#N

Isomeric SMILES

C1=CC(=CC(=C1)CC#CC2=CC3=C(C=C2)NC=C(C3=O)CC4=CC=C(C=C4)C(=O)O)C#N

InChI

InChI=1S/C27H18N2O3/c28-16-21-6-2-4-18(13-21)3-1-5-19-9-12-25-24(15-19)26(30)23(17-29-25)14-20-7-10-22(11-8-20)27(31)32/h2,4,6-13,15,17H,3,14H2,(H,29,30)(H,31,32)