2-[bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid

• ChemBase ID: 10850
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c1(c(c(no1)c1ccc(cc1)OC)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: DJEIHHYCDCTAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
• IUPAC Traditional name: mofezolac
• Synonyms: [3,4-Bis-(4-methoxyphenyl)isoxazol-5-yl]-acetic acid

Database IDs

• CAS Number: 78967-07-4
• MDL Number: MFCD00712149
• PubChem SID: 160974157
• PubChem CID: 4237

CALCULATED PROPERTIES

• Acid pKa: 4.3088737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0442514
• LogD (pH = 7.4): 0.30398005
• Log P: 3.2604992
• Molar Refractivity: 91.5119 cm^3
• Polarizability: 37.439484 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false