methyl 4-[({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)methyl]benzoate

• ChemBase ID: 220426
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H18N2O4/c1-25-20(24)14-6-4-13(5-7-14)12-26-15-8-9-17-16(11-15)19(23)22-10-2-3-18(22)21-17/h4-9,11H,2-3,10,12H2,1H3
• InChIKey: WCAYDSRCIBAOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)methyl]benzoate
• IUPAC Traditional name: methyl 4-[({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)methyl]benzoate

Database IDs

• PubChem SID: 164276336
• PubChem CID: 17572237

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7729778
• LogD (pH = 7.4): 2.7941217
• Log P: 2.7943983
• Molar Refractivity: 98.283 cm^3
• Polarizability: 36.317493 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds