3-{2-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-oxo-3,4-dihydroquinazolin-3-yl}benzoic acid

• ChemBase ID: 186562
• Molecular Formular: C23H16N2O4
• Molecular Mass: 384.38414
• Monoisotopic Mass: 384.111007
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(cc1)O)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)n1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H16N2O4/c26-18-11-8-15(9-12-18)10-13-21-24-20-7-2-1-6-19(20)22(27)25(21)17-5-3-4-16(14-17)23(28)29/h1-14,26H,(H,28,29)/b13-10+
• InChIKey: WPANXUCZTVBFGX-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-oxo-3,4-dihydroquinazolin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{2-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl}benzoic acid

Database IDs

• PubChem SID: 164242472
• PubChem CID: 16396610

CALCULATED PROPERTIES

• Acid pKa: 3.8967965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7596881
• LogD (pH = 7.4): 1.1494628
• Log P: 4.3685246
• Molar Refractivity: 111.7175 cm^3
• Polarizability: 40.785328 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds