2-[4-(2-phenylpropan-2-yl)phenoxy]propanoic acid

• ChemBase ID: 25681
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: C(c1ccc(OC(C(=O)O)C)cc1)(c1ccccc1)(C)C
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H20O3/c1-13(17(19)20)21-16-11-9-15(10-12-16)18(2,3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,19,20)
• InChIKey: KXNUIPJWPYXKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-phenylpropan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(2-phenylpropan-2-yl)phenoxy]propanoic acid
• Synonyms: 2-[4-(1-methyl-1-phenylethyl)phenoxy]propanoic acid; 2-[4-(1-Methyl-1-phenylethyl)phenoxy]-propanoic acid

Database IDs

• CAS Number: 70757-66-3
• MDL Number: MFCD03422228
• PubChem SID: 160988988
• PubChem CID: 351902

CALCULATED PROPERTIES

• Acid pKa: 3.8523505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.88953
• LogD (pH = 7.4): 1.303626
• Log P: 4.5411825
• Molar Refractivity: 92.355 cm^3
• Polarizability: 32.077423 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false