2-(2-ethylphenoxy)-2-phenylacetic acid

• ChemBase ID: 271854
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: O(C(C(=O)O)c1ccccc1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H16O3/c1-2-12-8-6-7-11-14(12)19-15(16(17)18)13-9-4-3-5-10-13/h3-11,15H,2H2,1H3,(H,17,18)
• InChIKey: RYDRUZNZECLWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylphenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 2-ethylphenoxy(phenyl)acetic acid
• Synonyms: 2-(2-ethylphenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09719434
• PubChem SID: 164327764
• PubChem CID: 22684849

CALCULATED PROPERTIES

• Acid pKa: 3.898902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5812235
• LogD (pH = 7.4): 0.9738191
• Log P: 4.1879773
• Molar Refractivity: 72.6059 cm^3
• Polarizability: 28.390343 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.865

Product Information

• Purity: 95%