7-[(4-ethenylphenyl)methoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 219986
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H18N2O2/c1-2-14-5-7-15(8-6-14)13-24-16-9-10-18-17(12-16)20(23)22-11-3-4-19(22)21-18/h2,5-10,12H,1,3-4,11,13H2
• InChIKey: PQQRGRNWIDMQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-ethenylphenyl)methoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[(4-ethenylphenyl)methoxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164275896
• PubChem CID: 17571851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.506203
• LogD (pH = 7.4): 3.5273468
• Log P: 3.5276234
• Molar Refractivity: 95.944 cm^3
• Polarizability: 35.39661 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds