2-{[2-({2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetyl}oxy)acetyl]oxy}acetic acid

• ChemBase ID: 166739
• Molecular Formular: C20H17Cl2NO8
• Molecular Mass: 470.25688
• Monoisotopic Mass: 469.03312187
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OCC(=O)OCC(=O)OCC(=O)O)Cl
• Canonical SMILES: OC(=O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C20H17Cl2NO8/c21-13-5-3-6-14(22)20(13)23-15-7-2-1-4-12(15)8-17(26)30-10-19(28)31-11-18(27)29-9-16(24)25/h1-7,23H,8-11H2,(H,24,25)
• InChIKey: ZCCRLKICIDWHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetyl}oxy)acetyl]oxy}acetic acid
• IUPAC Traditional name: {[2-({2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetyl}oxy)acetyl]oxy}acetic acid
• Synonyms: Aceclofenac Imp. H (EP); 2-[(2,6-Dichlorophenyl)amino]benzeneacetic Acid 2-[2-(Carboxymethoxy)-2-oxoethoxy]-2-oxoethyl Ester; Diacetic Aceclofenac

Database IDs

• CAS Number: 1216495-92-9
• PubChem SID: 162260872
• PubChem CID: 57369464

CALCULATED PROPERTIES

• Acid pKa: 3.1121445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7712746
• LogD (pH = 7.4): -0.32902327
• Log P: 3.1306412
• Molar Refractivity: 108.0225 cm^3
• Polarizability: 42.628334 Å^3
• Polar Surface Area: 128.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D304530

A 2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetyl derivative as anti-inflammmatory and analgesic agent.