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

• ChemBase ID: 188636
• Molecular Formular: C27H17ClN2O5
• Molecular Mass: 484.88728
• Monoisotopic Mass: 484.08259933
• SMILES: N1(C(=O)c2c(C1=O)c1c(nc2C)cccc1)c1ccc(C(=O)OCC(=O)c2ccc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)c(C)nc1c2cccc1
• InChI: InChI=1S/C27H17ClN2O5/c1-15-23-24(20-4-2-3-5-21(20)29-15)26(33)30(25(23)32)19-12-8-17(9-13-19)27(34)35-14-22(31)16-6-10-18(28)11-7-16/h2-13H,14H2,1H3
• InChIKey: SSZXSQJOJPYJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244546
• PubChem CID: 1415379

CALCULATED PROPERTIES

• Acid pKa: 13.674555
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7038083
• LogD (pH = 7.4): 4.703826
• Log P: 4.7038264
• Molar Refractivity: 129.2337 cm^3
• Polarizability: 50.259914 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