(2E)-3-{2-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 57589
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: o1c(c(c(n1)C)COc1c(cccc1)/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/c1ccccc1OCc1c(C)noc1C
• InChI: InChI=1S/C15H15NO4/c1-10-13(11(2)20-16-10)9-19-14-6-4-3-5-12(14)7-8-15(17)18/h3-8H,9H2,1-2H3,(H,17,18)/b8-7+
• InChIKey: SLDWWPSTPMOYFV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{2-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{2-[(dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{2-[(3,5-Dimethylisoxazol-4-yl)methoxy]-phenyl}acrylic acid

Database IDs

• MDL Number: MFCD13248698
• PubChem SID: 162062352
• PubChem CID: 29017907

CALCULATED PROPERTIES

• Acid pKa: 3.2501147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15606184
• LogD (pH = 7.4): -1.0402914
• Log P: 2.2702634
• Molar Refractivity: 75.3189 cm^3
• Polarizability: 27.838896 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false