2-{4-[(4-methylphenyl)methoxy]phenyl}acetic acid

• ChemBase ID: 240613
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(Cc1ccc(OCc2ccc(cc2)C)cc1)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OCc1ccc(cc1)C
• InChI: InChI=1S/C16H16O3/c1-12-2-4-14(5-3-12)11-19-15-8-6-13(7-9-15)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: ZYWKUYQAAJZPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methylphenyl)methoxy]phenyl}acetic acid
• IUPAC Traditional name: {4-[(4-methylphenyl)methoxy]phenyl}acetic acid
• Synonyms: 2-{4-[(4-methylphenyl)methoxy]phenyl}acetic acid

Database IDs

• MDL Number: MFCD06208133
• PubChem SID: 164296523
• PubChem CID: 7139408

CALCULATED PROPERTIES

• Acid pKa: 3.9515326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1351507
• LogD (pH = 7.4): 0.50501096
• Log P: 3.6912174
• Molar Refractivity: 73.4826 cm^3
• Polarizability: 28.388472 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.6

Product Information

• Purity: 95%