methyl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetate

• ChemBase ID: 166391
• Molecular Formular: C16H12ClNO3
• Molecular Mass: 301.72438
• Monoisotopic Mass: 301.05057093
• SMILES: c1c(cc2c(c1)oc(n2)c1ccc(cc1)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)nc(o2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H12ClNO3/c1-20-15(19)9-10-2-7-14-13(8-10)18-16(21-14)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
• InChIKey: FLAHKXNYFXNLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetate
• Synonyms: 2-(4-Chlorophenyl)-5-benzoxazoleacetic Acid Methyl Ester; α-Desmethyl Benoxaprofen Methyl Ester

Database IDs

• PubChem SID: 162260524
• PubChem CID: 71315717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.732321
• LogD (pH = 7.4): 3.7323227
• Log P: 3.7323227
• Molar Refractivity: 88.7062 cm^3
• Polarizability: 32.251335 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pink Solid

DETAILS

Toronto Research Chemicals - D291015

Benoxaprofen (B165300) derivative. A 5-benzoxazolealkanoic acid with antiinflammatory activity.

REFERENCES

• Dunwell, D. W. et al.: J. Med. Chem. 18, 53 (1975)