2-[(E)-2-[4-(propan-2-yl)phenyl]ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 192177
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c1(=O)[nH]c(nc2c1cccc2)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)/C=C/c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H18N2O/c1-13(2)15-10-7-14(8-11-15)9-12-18-20-17-6-4-3-5-16(17)19(22)21-18/h3-13H,1-2H3,(H,20,21,22)/b12-9+
• InChIKey: CWAPIGSVPLQECE-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[4-(propan-2-yl)phenyl]ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(4-isopropylphenyl)ethenyl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164248087
• PubChem CID: 5742252

CALCULATED PROPERTIES

• Acid pKa: 9.959956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3755445
• LogD (pH = 7.4): 4.376881
• Log P: 4.3778815
• Molar Refractivity: 91.9969 cm^3
• Polarizability: 33.55415 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds