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

• ChemBase ID: 192891
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: C(CC(=O)O)(c1ccc(cc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C19H22O3/c1-13(2)22-17-10-8-16(9-11-17)18(12-19(20)21)15-6-4-14(3)5-7-15/h4-11,13,18H,12H2,1-3H3,(H,20,21)
• InChIKey: UWLOAKRETNYLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248801
• PubChem CID: 2957041

CALCULATED PROPERTIES

• Acid pKa: 4.2716846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3544266
• LogD (pH = 7.4): 1.6220932
• Log P: 4.605519
• Molar Refractivity: 87.282 cm^3
• Polarizability: 33.92137 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