2-oxo-2-phenylethyl 3-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate

• ChemBase ID: 189341
• Molecular Formular: C27H18N2O5
• Molecular Mass: 450.44222
• Monoisotopic Mass: 450.12157169
• SMILES: N1(C(=O)c2c(C1=O)c1c(nc2C)cccc1)c1cc(C(=O)OCC(=O)c2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)c2c(C1=O)c(C)nc1c2cccc1)OCC(=O)c1ccccc1
• InChI: InChI=1S/C27H18N2O5/c1-16-23-24(20-12-5-6-13-21(20)28-16)26(32)29(25(23)31)19-11-7-10-18(14-19)27(33)34-15-22(30)17-8-3-2-4-9-17/h2-14H,15H2,1H3
• InChIKey: RYIHQNFTWQXQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 3-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 3-{4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl}benzoate

Database IDs

• PubChem SID: 164245251
• PubChem CID: 1277524

CALCULATED PROPERTIES

• Acid pKa: 13.716655
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0997634
• LogD (pH = 7.4): 4.099781
• Log P: 4.0997815
• Molar Refractivity: 124.4289 cm^3
• Polarizability: 48.383595 Å^3
• Polar Surface Area: 93.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds