5-methoxy-2-(4-methoxyphenyl)benzoic acid

• ChemBase ID: 14818
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(c2ccc(cc2)OC)c(cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1C(=O)O)OC
• InChI: InChI=1S/C15H14O4/c1-18-11-5-3-10(4-6-11)13-8-7-12(19-2)9-14(13)15(16)17/h3-9H,1-2H3,(H,16,17)
• InChIKey: GVQXUOINNLFQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(4-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 5-methoxy-2-(4-methoxyphenyl)benzoic acid
• Synonyms: 4,4'-Dimethoxy-biphenyl-2-carboxylic acid

Database IDs

• MDL Number: MFCD04035549
• PubChem SID: 160978125
• PubChem CID: 2060525

CALCULATED PROPERTIES

• Acid pKa: 3.4417942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9151547
• LogD (pH = 7.4): -0.42925474
• Log P: 2.9627116
• Molar Refractivity: 71.3768 cm^3
• Polarizability: 28.629866 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false