5-(4-ethoxyphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71781
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: o1c(ccc1C(=O)O)COc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C14H14O5/c1-2-17-10-3-5-11(6-4-10)18-9-12-7-8-13(19-12)14(15)16/h3-8H,2,9H2,1H3,(H,15,16)
• InChIKey: BMAHKRXMGOCFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethoxyphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-ethoxyphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(4-Ethoxyphenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD02605780
• PubChem SID: 162037168
• PubChem CID: 756954

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.017854037
• LogD (pH = 7.4): -1.0826167
• Log P: 2.377015
• Molar Refractivity: 67.8702 cm^3
• Polarizability: 26.04463 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT