4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzaldehyde

• ChemBase ID: 36732
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: c1c(ccc(c1)c1oc(c(n1)COc1ccc(cc1)C=O)C)Cl
• Canonical SMILES: O=Cc1ccc(cc1)OCc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H14ClNO3/c1-12-17(11-22-16-8-2-13(10-21)3-9-16)20-18(23-12)14-4-6-15(19)7-5-14/h2-10H,11H2,1H3
• InChIKey: AGDOKSAJCOAQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzaldehyde
• IUPAC Traditional name: 4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzaldehyde
• Synonyms: 4-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-methoxy}benzaldehyde

Database IDs

• MDL Number: MFCD08457271
• PubChem SID: 161000039
• PubChem CID: 25220402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.104287
• LogD (pH = 7.4): 4.1042895
• Log P: 4.1042895
• Molar Refractivity: 98.9611 cm^3
• Polarizability: 34.219265 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false