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

Systemtic Name: 4-[[6-[3-(4-bromophenyl)prop-1-ynyl]-4-oxidanylidene-quinazolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-[3-(4-bromophenyl)prop-1-ynyl]-4-oxo-quinazolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[3-(4-bromophenyl)prop-1-ynyl]-4-oxo-3-quinazolinyl]methyl]benzoic acid IUPAC Name: 4-[[6-[3-(4-bromophenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[6-[3-(4-bromophenyl)prop-1-ynyl]-4-keto-quinazolin-3-yl]methyl]benzoic acid Formula: C25H17BrN2O3 MolecularWeight: 473.31808

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=C(C=C4)C(=O)O)Br

Isomeric SMILES

C1=CC(=CC=C1CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=C(C=C4)C(=O)O)Br

InChI

InChI=1S/C25H17BrN2O3/c26-21-11-6-17(7-12-21)2-1-3-18-8-13-23-22(14-18)24(29)28(16-27-23)15-19-4-9-20(10-5-19)25(30)31/h4-14,16H,2,15H2,(H,30,31)