2-(4-methoxyphenoxy)benzoic acid

• ChemBase ID: 76374
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O(c1ccccc1C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O4/c1-17-10-6-8-11(9-7-10)18-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: WMNNWPSQMMOCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)benzoic acid
• IUPAC Traditional name: 2-(4-methoxyphenoxy)benzoic acid
• Synonyms: 2-(4-methoxyphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD01312687
• PubChem SID: 162041279
• PubChem CID: 95729

CALCULATED PROPERTIES

• Acid pKa: 3.5989058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0770315
• LogD (pH = 7.4): -0.36997637
• Log P: 2.9734447
• Molar Refractivity: 66.0182 cm^3
• Polarizability: 25.50318 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true