2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 186847
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(cc1)O)cccc2)C
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C17H14N2O2/c1-19-16(11-8-12-6-9-13(20)10-7-12)18-15-5-3-2-4-14(15)17(19)21/h2-11,20H,1H3/b11-8+
• InChIKey: CBVULRKYMWHIIW-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylquinazolin-4-one

Database IDs

• PubChem SID: 164242757
• PubChem CID: 5378035

CALCULATED PROPERTIES

• Acid pKa: 9.453241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0503876
• LogD (pH = 7.4): 3.0491493
• Log P: 3.0529833
• Molar Refractivity: 84.6837 cm^3
• Polarizability: 30.531229 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cic/Trans (1:10)
• Classification: Derivatives & analogs of Natural Compounds