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

• ChemBase ID: 190125
• Molecular Formular: C24H18N2O4
• Molecular Mass: 398.41072
• Monoisotopic Mass: 398.12665707
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(cc1)OC)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)n1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C24H18N2O4/c1-30-19-12-9-16(10-13-19)11-14-22-25-21-8-3-2-7-20(21)23(27)26(22)18-6-4-5-17(15-18)24(28)29/h2-15H,1H3,(H,28,29)/b14-11+
• InChIKey: ZCGOOZSIZKDUOE-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246035
• PubChem CID: 5738319

CALCULATED PROPERTIES

• Acid pKa: 3.8967974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9056304
• LogD (pH = 7.4): 1.2991726
• Log P: 4.5144186
• Molar Refractivity: 116.1998 cm^3
• Polarizability: 42.697544 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: DMF
• Classification: Derivatives & analogs of Natural Compounds