7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220294
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OC/C=C/c1ccccc1
• Canonical SMILES: O=c1c2cc(OC/C=C/c3ccccc3)ccc2nc2n1CCC2
• InChI: InChI=1S/C20H18N2O2/c23-20-17-14-16(24-13-5-8-15-6-2-1-3-7-15)10-11-18(17)21-19-9-4-12-22(19)20/h1-3,5-8,10-11,14H,4,9,12-13H2/b8-5+
• InChIKey: INLVXSWZYSVHCB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164276204
• PubChem CID: 17572117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.379293
• LogD (pH = 7.4): 3.4005587
• Log P: 3.400837
• Molar Refractivity: 96.5763 cm^3
• Polarizability: 35.402843 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds