3-(furan-2-yl)-4-phenylbutanoic acid

• ChemBase ID: 30456
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(C(CC(=O)O)Cc2ccccc2)occc1
• Canonical SMILES: OC(=O)CC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C14H14O3/c15-14(16)10-12(13-7-4-8-17-13)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,15,16)
• InChIKey: JHHKVXLMSCXJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-phenylbutanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-4-phenylbutanoic acid
• Synonyms: 3-(furan-2-yl)-4-phenylbutanoic acid; 3-(2-furyl)-4-phenylbutanoic acid; 3-Furan-2-yl-4-phenyl-butyric acid

Database IDs

• CAS Number: 92190-42-6
• MDL Number: MFCD02986668
• PubChem SID: 160993763
• PubChem CID: 2912255

CALCULATED PROPERTIES

• Acid pKa: 4.6707854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0148888
• LogD (pH = 7.4): 0.23708102
• Log P: 2.9032474
• Molar Refractivity: 63.6791 cm^3
• Polarizability: 24.661295 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false