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

• ChemBase ID: 16468
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(oc(c(c1)C)C(=O)O)COc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1OCc1cc(c(o1)C(=O)O)C
• InChI: InChI=1S/C14H14O5/c1-9-7-10(19-13(9)14(15)16)8-18-12-6-4-3-5-11(12)17-2/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: BAVCTHFIAYUIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00469690
• PubChem SID: 160979775
• PubChem CID: 677670

CALCULATED PROPERTIES

• Acid pKa: 2.9483902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.024253773
• LogD (pH = 7.4): -0.94677806
• Log P: 2.5336285
• Molar Refractivity: 68.1628 cm^3
• Polarizability: 25.972841 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false