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

Systemtic Name: 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxidanylidene-quinazolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxo-quinazolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[3-(1-imidazolyl)prop-1-ynyl]-4-oxo-3-quinazolinyl]methyl]benzoic acid IUPAC Name: 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-keto-quinazolin-3-yl]methyl]benzoic acid Formula: C22H16N4O3 MolecularWeight: 384.38744

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=C(C=C3)C#CCN4C=CN=C4)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CN2C=NC3=C(C2=O)C=C(C=C3)C#CCN4C=CN=C4)C(=O)O

InChI

InChI=1S/C22H16N4O3/c27-21-19-12-16(2-1-10-25-11-9-23-14-25)5-8-20(19)24-15-26(21)13-17-3-6-18(7-4-17)22(28)29/h3-9,11-12,14-15H,10,13H2,(H,28,29)