5-(4-methoxyphenoxymethyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 232068
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(c(oc(c1)COc1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)OCc1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C14H14O5/c1-9-13(14(15)16)7-12(19-9)8-18-11-5-3-10(17-2)4-6-11/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: DEAUUAZEQGZVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenoxymethyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenoxymethyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-(4-Methoxy-phenoxymethyl)-2-methyl-furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD01335278
• PubChem SID: 164287978
• PubChem CID: 2436052

CALCULATED PROPERTIES

• Acid pKa: 4.126847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9116205
• LogD (pH = 7.4): -0.78210366
• Log P: 2.2997673
• Molar Refractivity: 68.3938 cm^3
• Polarizability: 25.97018 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%