(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 184814
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C\c1cc(c(c(c1)OC)OC)OC)/CC2
• Canonical SMILES: COc1cc(/C=C\2/CCn3c2nc2ccccc2c3=O)cc(c1OC)OC
• InChI: InChI=1S/C21H20N2O4/c1-25-17-11-13(12-18(26-2)19(17)27-3)10-14-8-9-23-20(14)22-16-7-5-4-6-15(16)21(23)24/h4-7,10-12H,8-9H2,1-3H3/b14-10-
• InChIKey: CZXWLALREAMXAJ-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164240724
• PubChem CID: 7076654

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8041174
• LogD (pH = 7.4): 2.8055344
• Log P: 2.8055522
• Molar Refractivity: 104.7179 cm^3
• Polarizability: 38.602962 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds