1-(acetyloxy)ethyl 2-(3-fluoro-4-phenylphenyl)propanoate

• ChemBase ID: 169292
• Molecular Formular: C19H19FO4
• Molecular Mass: 330.3501632
• Monoisotopic Mass: 330.12673731
• SMILES: c1ccccc1c1c(cc(cc1)C(C(=O)OC(C)OC(=O)C)C)F
• Canonical SMILES: CC(=O)OC(OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C)C
• InChI: InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3
• InChIKey: ALIVXCSEERJYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
• IUPAC Traditional name: ropion
• Synonyms: 2-Fluoro-α-methyl-[1,1'-biphenyl]-4-acetic Acid 1-(Acetyloxy)ethyl Ester; 1-Acetoxyethyl 2-(2-Fluoro-4-biphenylyl)propionate; LFP 83; Ropiopn; Flurbiprofen Axetil

Database IDs

• CAS Number: 91503-79-6
• PubChem SID: 162263424
• PubChem CID: 3395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.180459
• LogD (pH = 7.4): 4.180459
• Log P: 4.180459
• Molar Refractivity: 87.1574 cm^3
• Polarizability: 35.342117 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F598710

An anti-inflammatory used as an analgesic.

REFERENCES

• Chalmers, et al.: Ann. Rheum. Dis., 31, 319 (1972)
• Nishizawa, et al.: Thromb. Res., 3, 577 (1973)