2-(4-methylphenyl)-2-oxoethyl 3-{4-methyl-1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]quinolin-2-yl}benzoate

• ChemBase ID: 188915
• Molecular Formular: C28H20N2O5
• Molecular Mass: 464.4688
• Monoisotopic Mass: 464.13722175
• SMILES: N1(C(=O)c2c(C1=O)c1c(nc2C)cccc1)c1cc(C(=O)OCC(=O)c2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)COC(=O)c1cccc(c1)N1C(=O)c2c(C1=O)c(C)nc1c2cccc1
• InChI: InChI=1S/C28H20N2O5/c1-16-10-12-18(13-11-16)23(31)15-35-28(34)19-6-5-7-20(14-19)30-26(32)24-17(2)29-22-9-4-3-8-21(22)25(24)27(30)33/h3-14H,15H2,1-2H3
• InChIKey: JZARKNNCWZAYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244825
• PubChem CID: 1426764

CALCULATED PROPERTIES

• Acid pKa: 13.859291
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.613185
• LogD (pH = 7.4): 4.6132026
• Log P: 4.613203
• Molar Refractivity: 129.4701 cm^3
• Polarizability: 50.14806 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