2-[4-(benzyloxy)phenyl]-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 810963
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: o1c(nc(c1)C=O)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: O=Cc1coc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H13NO3/c19-10-15-12-21-17(18-15)14-6-8-16(9-7-14)20-11-13-4-2-1-3-5-13/h1-10,12H,11H2
• InChIKey: PWWPHFYJGMNPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-(4-BENZYLOXY-PHENYL)-OXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885273-30-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8937547
• LogD (pH = 7.4): 3.8937547
• Log P: 3.8937547
• Molar Refractivity: 89.1436 cm^3
• Polarizability: 30.592747 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%