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

Systemtic Name: 4-[[6-[3-(4-nitrophenyl)prop-1-ynyl]-4-oxidanylidene-quinazolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-[3-(4-nitrophenyl)prop-1-ynyl]-4-oxo-quinazolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[3-(4-nitrophenyl)prop-1-ynyl]-4-oxo-3-quinazolinyl]methyl]benzoic acid IUPAC Name: 4-[[6-[3-(4-nitrophenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[4-keto-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-3-yl]methyl]benzoic acid Formula: C25H17N3O5 MolecularWeight: 439.41958

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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)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C25H17N3O5/c29-24-22-14-18(3-1-2-17-6-11-21(12-7-17)28(32)33)8-13-23(22)26-16-27(24)15-19-4-9-20(10-5-19)25(30)31/h4-14,16H,2,15H2,(H,30,31)