7-[2-(4-methoxyphenyl)-2-oxoethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 227094
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H18N2O4/c1-25-14-6-4-13(5-7-14)18(23)12-26-15-8-9-17-16(11-15)20(24)22-10-2-3-19(22)21-17/h4-9,11H,2-3,10,12H2,1H3
• InChIKey: CIZOTESJUIAHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164283004
• PubChem CID: 71754231

CALCULATED PROPERTIES

• Acid pKa: 16.870453
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1202674
• LogD (pH = 7.4): 2.1407318
• Log P: 2.1409993
• Molar Refractivity: 98.01 cm^3
• Polarizability: 36.313324 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