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

• ChemBase ID: 184451
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C\c1ccc(cc1)OC)/CC2
• Canonical SMILES: COc1ccc(cc1)/C=C\1/CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C19H16N2O2/c1-23-15-8-6-13(7-9-15)12-14-10-11-21-18(14)20-17-5-3-2-4-16(17)19(21)22/h2-9,12H,10-11H2,1H3/b14-12-
• InChIKey: KFHJOCOCCHCPTB-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240361
• PubChem CID: 5825342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.11922
• LogD (pH = 7.4): 3.1208737
• Log P: 3.120895
• Molar Refractivity: 91.7915 cm^3
• Polarizability: 33.558205 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans (~1:10)
• Classification: Rare Derivatives of Natural Compounds