2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 184417
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(=O)[nH]c(nc2c1cccc2)/C=C/c1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)/C=C/c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H14N2O3/c1-22-14-8-4-5-11(16(14)20)9-10-15-18-13-7-3-2-6-12(13)17(21)19-15/h2-10,20H,1H3,(H,18,19,21)/b10-9+
• InChIKey: ZKCPZLPNWLYCPZ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164240327
• PubChem CID: 16395969

CALCULATED PROPERTIES

• Acid pKa: 9.557266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6700954
• LogD (pH = 7.4): 2.6688077
• Log P: 2.6716359
• Molar Refractivity: 86.2502 cm^3
• Polarizability: 31.213303 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds