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

• ChemBase ID: 215917
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: c12nc(=O)c3c(n1CC/C/2=C\c1cc(c(cc1)O)O)cccc3
• Canonical SMILES: Oc1ccc(cc1O)/C=C/1\CCn2c1nc(=O)c1c2cccc1
• InChI: InChI=1S/C18H14N2O3/c21-15-6-5-11(10-16(15)22)9-12-7-8-20-14-4-2-1-3-13(14)18(23)19-17(12)20/h1-6,9-10,21-22H,7-8H2/b12-9+
• InChIKey: QPZHNGZOAYQHFM-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271827
• PubChem CID: 16406427

CALCULATED PROPERTIES

• Acid pKa: 8.995371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3368316
• LogD (pH = 7.4): 2.3261535
• Log P: 2.3369696
• Molar Refractivity: 88.1948 cm^3
• Polarizability: 32.462074 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds