(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 184291
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C\c1cc(c(cc1)OC)OC)/CC2
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C20H18N2O3/c1-24-17-8-7-13(12-18(17)25-2)11-14-9-10-22-19(14)21-16-6-4-3-5-15(16)20(22)23/h3-8,11-12H,9-10H2,1-2H3/b14-11-
• InChIKey: YCBUZDBGGVGQAY-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164240201
• PubChem CID: 5911139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9616752
• LogD (pH = 7.4): 2.9632041
• Log P: 2.9632237
• Molar Refractivity: 98.2547 cm^3
• Polarizability: 36.076378 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds