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

• ChemBase ID: 33788
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c1(c(onc1C)C)COCc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1COCc1c(C)noc1C)/C=C/C(=O)O
• InChI: InChI=1S/C17H19NO5/c1-11-15(12(2)23-18-11)10-22-9-14-8-13(5-7-17(19)20)4-6-16(14)21-3/h4-8H,9-10H2,1-3H3,(H,19,20)/b7-5+
• InChIKey: SFQQHPKWSUMXKQ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026938
• PubChem SID: 160997095
• PubChem CID: 25219362

CALCULATED PROPERTIES

• Acid pKa: 3.834947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6037039
• LogD (pH = 7.4): -0.97280705
• Log P: 2.2741418
• Molar Refractivity: 86.886 cm^3
• Polarizability: 32.221165 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false