(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H,3H,5H-pyrrolo[1,2-a]quinazolin-5-one

• ChemBase ID: 215990
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c12nc(=O)c3c(n1CC/C/2=C\c1cc(c(c(c1)OC)OC)OC)cccc3
• Canonical SMILES: COc1cc(/C=C/2\CCn3c2nc(=O)c2c3cccc2)cc(c1OC)OC
• InChI: InChI=1S/C21H20N2O4/c1-25-17-11-13(12-18(26-2)19(17)27-3)10-14-8-9-23-16-7-5-4-6-15(16)21(24)22-20(14)23/h4-7,10-12H,8-9H2,1-3H3/b14-10+
• InChIKey: LXJFAVIZBHBYMT-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271900
• PubChem CID: 7070237

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4710863
• LogD (pH = 7.4): 2.4710865
• Log P: 2.4710865
• Molar Refractivity: 103.6226 cm^3
• Polarizability: 38.811047 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds