4-(4-phenoxyphenyl)butanoic acid

• ChemBase ID: 58424
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(ccc(cc1)CCCC(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C16H16O3/c17-16(18)8-4-5-13-9-11-15(12-10-13)19-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8H2,(H,17,18)
• InChIKey: YTPRFJSWHCNPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-phenoxyphenyl)butanoic acid
• Synonyms: 4-(4-Phenoxyphenyl)butanoic acid

Database IDs

• MDL Number: MFCD01321105
• PubChem SID: 162063187
• PubChem CID: 248891

CALCULATED PROPERTIES

• Acid pKa: 4.0451236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.534208
• LogD (pH = 7.4): 0.8677997
• Log P: 4.0004187
• Molar Refractivity: 72.8084 cm^3
• Polarizability: 28.529388 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false