3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid

• ChemBase ID: 173048
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1cc(cc(c1OC)C(CC(=O)O)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1C(c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19)
• InChIKey: KSLPLDLDQANKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid
• Synonyms: 2-Methoxy-5-methyl-β-phenyl-hydrocinnamic Acid; 3-(2-Methoxy-5-methylphenyl)-3-phenyl-propanoic Acid; 3-(2-Methoxy-5-Methylphenyl)-3-phenylpropanoic acid

Database IDs

• CAS Number: 109089-77-2
• PubChem SID: 164228958
• PubChem CID: 3468322

CALCULATED PROPERTIES

• Acid pKa: 4.4924574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7851849
• LogD (pH = 7.4): 1.0170655
• Log P: 3.832136
• Molar Refractivity: 78.1146 cm^3
• Polarizability: 30.234549 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 130-132°C

Product Information

• Purity: 98%