3-(furan-2-yl)-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 120408
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(C(CC(=O)O)c2ccc(cc2)C)occc1
• Canonical SMILES: OC(=O)CC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C14H14O3/c1-10-4-6-11(7-5-10)12(9-14(15)16)13-3-2-8-17-13/h2-8,12H,9H2,1H3,(H,15,16)
• InChIKey: SRXLYDLLEQHJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-3-(4-methylphenyl)propanoic acid
• Synonyms: 3-(furan-2-yl)-3-(p-tolyl)propanoic acid

Database IDs

• PubChem SID: 162214761
• PubChem CID: 2771877

CALCULATED PROPERTIES

• Acid pKa: 4.674031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.08656
• LogD (pH = 7.4): 0.30873042
• Log P: 2.9721003
• Molar Refractivity: 64.1193 cm^3
• Polarizability: 24.582924 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true