(4E)-4-[(4-fluorophenyl)methylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 169241
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: c1c(ccc(c1)/C=C/1\C(=O)OC(=N1)C)F
• Canonical SMILES: O=C1OC(=N/C/1=C/c1ccc(cc1)F)C
• InChI: InChI=1S/C11H8FNO2/c1-7-13-10(11(14)15-7)6-8-2-4-9(12)5-3-8/h2-6H,1H3/b10-6+
• InChIKey: CJDRPIOMZCOCEB-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-fluorophenyl)methylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4E)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
• Synonyms: 4-(p-Fluorobenzylidene)-2-methyl-2-oxazolin-5-one; NSC 636403; 4-[(4-Fluorophenyl)methylene]-2-methyl-5(4H)-oxazolone

Database IDs

• CAS Number: 586-08-3
• PubChem SID: 162263373
• PubChem CID: 1550148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1289058
• LogD (pH = 7.4): 2.1289058
• Log P: 2.1289058
• Molar Refractivity: 53.3745 cm^3
• Polarizability: 19.825352 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595785

Intermediate in the preparation of fluoro-cinnamic acid derivatives

REFERENCES

• Bailly, F., et al.: Eur. J. Med. Chem., 43, 1222 (2008)