ethyl 4-(4-phenoxybenzoyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 43079
• Molecular Formular: C19H15NO5
• Molecular Mass: 337.3261
• Monoisotopic Mass: 337.09502259
• SMILES: c1(c(noc1)C(=O)OCC)C(=O)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCOC(=O)c1nocc1C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H15NO5/c1-2-23-19(22)17-16(12-24-20-17)18(21)13-8-10-15(11-9-13)25-14-6-4-3-5-7-14/h3-12H,2H2,1H3
• InChIKey: BYSJNELHRVBXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-phenoxybenzoyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(4-phenoxybenzoyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-(4-phenoxybenzoyl)-3-isoxazolecarboxylate

Database IDs

• MDL Number: MFCD09152728
• PubChem SID: 162047842
• PubChem CID: 24213771

CALCULATED PROPERTIES

• Acid pKa: 19.483866
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8435667
• LogD (pH = 7.4): 3.8435667
• Log P: 3.8435667
• Molar Refractivity: 90.7182 cm^3
• Polarizability: 34.5886 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%