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

• ChemBase ID: 25735
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: C(C(=O)O)(Oc1ccc(C(c2ccccc2)(C)C)cc1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)C(c1ccccc1)(C)C)(C)C
• InChI: InChI=1S/C19H22O3/c1-18(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)22-19(3,4)17(20)21/h5-13H,1-4H3,(H,20,21)
• InChIKey: MGQNICQOOANLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2012-73-9
• MDL Number: MFCD03422288
• PubChem SID: 160989042
• PubChem CID: 164914

CALCULATED PROPERTIES

• Acid pKa: 3.873392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.342597
• LogD (pH = 7.4): 1.7468137
• Log P: 4.973948
• Molar Refractivity: 97.0683 cm^3
• Polarizability: 33.920914 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