(3E)-3-[(2-hydroxyphenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 182487
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C/c1c(O)cccc1)/CC2
• Canonical SMILES: Oc1ccccc1/C=C/1\CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C18H14N2O2/c21-16-8-4-1-5-12(16)11-13-9-10-20-17(13)19-15-7-3-2-6-14(15)18(20)22/h1-8,11,21H,9-10H2/b13-11+
• InChIKey: NVOJLOFQGQDXEF-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(2-hydroxyphenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3E)-3-[(2-hydroxyphenyl)methylidene]-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164238397
• PubChem CID: 5929291

CALCULATED PROPERTIES

• Acid pKa: 9.250015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.973657
• LogD (pH = 7.4): 2.9689312
• Log P: 2.9750009
• Molar Refractivity: 87.3092 cm^3
• Polarizability: 31.645508 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds