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

• ChemBase ID: 192661
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: C(c1c(OC)cccc1)(CC(=O)O)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CC(=O)O
• InChI: InChI=1S/C19H22O4/c1-13(2)23-15-10-8-14(9-11-15)17(12-19(20)21)16-6-4-5-7-18(16)22-3/h4-11,13,17H,12H2,1-3H3,(H,20,21)
• InChIKey: BFKNLMVGEGIXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248571
• PubChem CID: 2939059

CALCULATED PROPERTIES

• Acid pKa: 4.0124917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4369342
• LogD (pH = 7.4): 0.78256524
• Log P: 3.9344263
• Molar Refractivity: 88.704 cm^3
• Polarizability: 34.66895 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds