3-{3-[4-(2-methoxyethoxy)phenyl]-1,2-oxazol-5-yl}benzoic acid

• ChemBase ID: 796005
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c1(C(=O)O)cc(ccc1)c1onc(c1)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)c1noc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H17NO5/c1-23-9-10-24-16-7-5-13(6-8-16)17-12-18(25-20-17)14-3-2-4-15(11-14)19(21)22/h2-8,11-12H,9-10H2,1H3,(H,21,22)
• InChIKey: RLKOQMNQIJKFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-methoxyethoxy)phenyl]-1,2-oxazol-5-yl}benzoic acid
• IUPAC Traditional name: 3-{3-[4-(2-methoxyethoxy)phenyl]-1,2-oxazol-5-yl}benzoic acid
• Synonyms: 3-(3-(4-(2-methoxyethoxy)phenyl)isoxazol-5-yl)benzoic acid

CALCULATED PROPERTIES

• Acid pKa: 3.9345806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8185316
• LogD (pH = 7.4): 0.19558436
• Log P: 3.3910296
• Molar Refractivity: 92.0408 cm^3
• Polarizability: 37.430916 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%