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

• ChemBase ID: 181396
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C\c1cc(c(cc1)O)OC)/CC2
• Canonical SMILES: COc1cc(ccc1O)/C=C\1/CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C19H16N2O3/c1-24-17-11-12(6-7-16(17)22)10-13-8-9-21-18(13)20-15-5-3-2-4-14(15)19(21)23/h2-7,10-11,22H,8-9H2,1H3/b13-10-
• InChIKey: VIANBOSJQDRZTH-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237306
• PubChem CID: 6517171

CALCULATED PROPERTIES

• Acid pKa: 9.8979845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.815756
• LogD (pH = 7.4): 2.8159416
• Log P: 2.8173296
• Molar Refractivity: 93.7724 cm^3
• Polarizability: 34.16442 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds