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

• ChemBase ID: 158833
• Molecular Formular: C18H17Cl2NO4
• Molecular Mass: 382.23788
• Monoisotopic Mass: 381.05346339
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2NO4/c1-2-24-17(23)11-25-16(22)10-12-6-3-4-9-15(12)21-18-13(19)7-5-8-14(18)20/h3-9,21H,2,10-11H2,1H3
• InChIKey: JDOYJDOPEHMRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
• IUPAC Traditional name: 2-ethoxy-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
• Synonyms: 2-[(2,6-Dichlorophenyl)amino]benzeneacetic Acid 2-Ethoxy-2-oxoethyl Ester; Aceclofenac Ethyl Ester

Database IDs

• CAS Number: 139272-67-6
• PubChem SID: 162252968
• PubChem CID: 46783544

CALCULATED PROPERTIES

• Acid pKa: 16.40179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3855886
• LogD (pH = 7.4): 4.3855886
• Log P: 4.3855886
• Molar Refractivity: 95.8328 cm^3
• Polarizability: 37.450882 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 70-72°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A130415

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