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

• ChemBase ID: 158959
• Molecular Formular: C18H15Cl2NO6
• Molecular Mass: 412.2208
• Monoisotopic Mass: 411.02764257
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OCC(=O)OCC(=O)O)Cl
• Canonical SMILES: OC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H15Cl2NO6/c19-12-5-3-6-13(20)18(12)21-14-7-2-1-4-11(14)8-16(24)27-10-17(25)26-9-15(22)23/h1-7,21H,8-10H2,(H,22,23)
• InChIKey: IDMXAVBMWGEQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1215709-75-3
• PubChem SID: 162253094
• PubChem CID: 71312754

CALCULATED PROPERTIES

• Acid pKa: 3.1796343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2103603
• LogD (pH = 7.4): 0.057806615
• Log P: 3.506764
• Molar Refractivity: 97.1688 cm^3
• Polarizability: 38.085373 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A161550

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