4-[[6-[3-(3-methoxyphenyl)prop-1-ynyl]-4-oxidanylidene-quinazolin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[6-[3-(3-methoxyphenyl)prop-1-ynyl]-4-oxidanylidene-quinazolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-[3-(3-methoxyphenyl)prop-1-ynyl]-4-oxo-quinazolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[3-(3-methoxyphenyl)prop-1-ynyl]-4-oxo-3-quinazolinyl]methyl]benzoic acid IUPAC Name: 4-[[6-[3-(3-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[4-keto-6-[3-(3-methoxyphenyl)prop-1-ynyl]quinazolin-3-yl]methyl]benzoic acid Formula: C26H20N2O4 MolecularWeight: 424.448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

COC1=CC=CC(=C1)CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C26H20N2O4/c1-32-22-7-3-6-18(14-22)4-2-5-19-10-13-24-23(15-19)25(29)28(17-27-24)16-20-8-11-21(12-9-20)26(30)31/h3,6-15,17H,4,16H2,1H3,(H,30,31)