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

• ChemBase ID: 795998
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(C(=O)OC)cc(ccc1)c1onc(c1)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)c1noc(c1)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C20H19NO5/c1-23-10-11-25-17-8-6-14(7-9-17)18-13-19(26-21-18)15-4-3-5-16(12-15)20(22)24-2/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: ZGZOTHUAXOTCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7369206
• LogD (pH = 7.4): 3.7369235
• Log P: 3.7369237
• Molar Refractivity: 96.8099 cm^3
• Polarizability: 39.531826 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%