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

• ChemBase ID: 244804
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(c(onc1C)C)COc1c(cc(/C=C/C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C16H17NO5/c1-10-13(11(2)22-17-10)9-21-14-6-4-12(5-7-16(18)19)8-15(14)20-3/h4-8H,9H2,1-3H3,(H,18,19)/b7-5+
• InChIKey: AGHIZDYJLUTOLB-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655260
• PubChem SID: 164300714
• PubChem CID: 2531813

CALCULATED PROPERTIES

• Acid pKa: 3.631331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3724109
• LogD (pH = 7.4): -1.0923315
• Log P: 2.2406938
• Molar Refractivity: 81.7821 cm^3
• Polarizability: 30.380827 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%