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

• ChemBase ID: 158834
• Molecular Formular: C17H15Cl2NO4
• Molecular Mass: 368.2113
• Monoisotopic Mass: 367.03781333
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OCC(=O)OC)Cl
• Canonical SMILES: COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H15Cl2NO4/c1-23-16(22)10-24-15(21)9-11-5-2-3-8-14(11)20-17-12(18)6-4-7-13(17)19/h2-8,20H,9-10H2,1H3
• InChIKey: CYRWXOBAPNKPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 139272-66-5
• PubChem SID: 162252969
• PubChem CID: 46783545

CALCULATED PROPERTIES

• Acid pKa: 16.40179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0287805
• LogD (pH = 7.4): 4.0287805
• Log P: 4.0287805
• Molar Refractivity: 91.0842 cm^3
• Polarizability: 35.62117 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 108-109°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A130420

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