2-(benzyloxy)-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate

• ChemBase ID: 158832
• Molecular Formular: C23H19Cl2NO4
• Molecular Mass: 444.30726
• Monoisotopic Mass: 443.06911345
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OCC(=O)OCc1ccccc1)Cl
• Canonical SMILES: O=C(OCc1ccccc1)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H19Cl2NO4/c24-18-10-6-11-19(25)23(18)26-20-12-5-4-9-17(20)13-21(27)30-15-22(28)29-14-16-7-2-1-3-8-16/h1-12,26H,13-15H2
• InChIKey: RLKZSYGBKCIRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
• IUPAC Traditional name: 2-(benzyloxy)-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
• Synonyms: 2-[(2,6-Dichlorophenyl)amino]benzeneacetic Acid 2-Oxo-2-(phenylmethoxy)ethyl Ester; Aceclofenac Imp. F (EP); Aceclofenac Benzyl Ester

Database IDs

• CAS Number: 100499-89-6
• PubChem SID: 162252967
• PubChem CID: 46783543

CALCULATED PROPERTIES

• Acid pKa: 16.40179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.753254
• LogD (pH = 7.4): 5.753254
• Log P: 5.753254
• Molar Refractivity: 115.6968 cm^3
• Polarizability: 45.153683 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A130410

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