3-phenyl-3-[4-(propan-2-yloxy)phenyl]propanoic acid

• ChemBase ID: 192715
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: C(CC(=O)O)(c1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C18H20O3/c1-13(2)21-16-10-8-15(9-11-16)17(12-18(19)20)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,19,20)
• InChIKey: SGFRWTDTDDTGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3-[4-(propan-2-yloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164248625
• PubChem CID: 2939109

CALCULATED PROPERTIES

• Acid pKa: 4.1853423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.75953
• LogD (pH = 7.4): 1.0487213
• Log P: 4.0920978
• Molar Refractivity: 82.2408 cm^3
• Polarizability: 32.15601 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds