2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 186218
• Molecular Formular: C23H16N2O4
• Molecular Mass: 384.38414
• Monoisotopic Mass: 384.111007
• SMILES: n1(c(=O)c2c(nc1/C=C/c1cc3c(OCO3)cc1)cccc2)c1c(O)cccc1
• Canonical SMILES: O=c1n(c(/C=C/c2ccc3c(c2)OCO3)nc2c1cccc2)c1ccccc1O
• InChI: InChI=1S/C23H16N2O4/c26-19-8-4-3-7-18(19)25-22(24-17-6-2-1-5-16(17)23(25)27)12-10-15-9-11-20-21(13-15)29-14-28-20/h1-13,26H,14H2/b12-10+
• InChIKey: PUHIQNTYRWZUEH-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one

Database IDs

• PubChem SID: 164242128
• PubChem CID: 5728351

CALCULATED PROPERTIES

• Acid pKa: 8.41028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.333645
• LogD (pH = 7.4): 4.294
• Log P: 4.334175
• Molar Refractivity: 110.2282 cm^3
• Polarizability: 40.926983 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds