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

• ChemBase ID: 215892
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12nc(=O)c3c(n1CC/C/2=C\c1c(cc(cc1)OC)OC)cccc3
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\CCn2c1nc(=O)c1c2cccc1
• InChI: InChI=1S/C20H18N2O3/c1-24-15-8-7-13(18(12-15)25-2)11-14-9-10-22-17-6-4-3-5-16(17)20(23)21-19(14)22/h3-8,11-12H,9-10H2,1-2H3/b14-11+
• InChIKey: HVVKWHYJWXUEGG-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271802
• PubChem CID: 7070234

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6287575
• LogD (pH = 7.4): 2.6287577
• Log P: 2.6287577
• Molar Refractivity: 97.1594 cm^3
• Polarizability: 36.286465 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