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

• ChemBase ID: 122201
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(oc(cc1)COc1c(OCC)cccc1)C(=O)O
• Canonical SMILES: CCOc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C14H14O5/c1-2-17-11-5-3-4-6-12(11)18-9-10-7-8-13(19-10)14(15)16/h3-8H,2,9H2,1H3,(H,15,16)
• InChIKey: AHYKFXYGKJXUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-ethoxyphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-((2-ethoxyphenoxy)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162216554
• PubChem CID: 7018663

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.017853858
• LogD (pH = 7.4): -1.0826167
• Log P: 2.377015
• Molar Refractivity: 67.8702 cm^3
• Polarizability: 26.046976 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true