3-(4-tert-butylphenyl)-4-methoxybenzoic acid

• ChemBase ID: 257364
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c1(cc(C(=O)O)ccc1OC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: COc1ccc(cc1c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H20O3/c1-18(2,3)14-8-5-12(6-9-14)15-11-13(17(19)20)7-10-16(15)21-4/h5-11H,1-4H3,(H,19,20)
• InChIKey: NVFGETMGPXYGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-4-methoxybenzoic acid
• Synonyms: 4'-tert-butyl-6-methoxy-1,1'-biphenyl-3-carboxylic acid

Database IDs

• MDL Number: MFCD09042386
• PubChem SID: 164313274
• PubChem CID: 16768763

CALCULATED PROPERTIES

• Acid pKa: 4.302056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4428198
• LogD (pH = 7.4): 1.7039433
• Log P: 4.665439
• Molar Refractivity: 83.5795 cm^3
• Polarizability: 33.429184 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 5.177

Product Information

• Purity: 95%