4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde

• ChemBase ID: 174151
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1c(ccc(c1)C=O)OCCc1nc(oc1C)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C19H17NO3/c1-14-18(20-19(23-14)16-5-3-2-4-6-16)11-12-22-17-9-7-15(13-21)8-10-17/h2-10,13H,11-12H2,1H3
• InChIKey: IPWZPTYWJHXUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
• Synonyms: 4-[2-(5-Methyl-2-phenyl-4-oxazolyl)ethoxy]benzaldehyde; 4-[2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy]benzaldehyde

Database IDs

• CAS Number: 103788-59-6
• PubChem SID: 164230061
• PubChem CID: 10757106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7372463
• LogD (pH = 7.4): 3.7372575
• Log P: 3.7372575
• Molar Refractivity: 98.8557 cm^3
• Polarizability: 34.117058 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M326110

Muraglitazar intermediate.

REFERENCES

• Zhang, H., et al.; Bioorg. Med. Chem. Lett., 19, 1451 (2005)
• Devasthale, P., et al.: J. Med. Chem., 48, 2248 (2005)