3-(4-methoxyphenoxy)benzoic acid

• ChemBase ID: 76369
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O=C(c1cc(ccc1)Oc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O4/c1-17-11-5-7-12(8-6-11)18-13-4-2-3-10(9-13)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: FSICQJNSMKWTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)benzoic acid
• IUPAC Traditional name: 3-(4-methoxyphenoxy)benzoic acid
• Synonyms: 3-(4-methoxyphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD03840104
• PubChem SID: 162041274
• PubChem CID: 618508

CALCULATED PROPERTIES

• Acid pKa: 3.823649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2940867
• LogD (pH = 7.4): -0.2779176
• Log P: 2.9734447
• Molar Refractivity: 66.0182 cm^3
• Polarizability: 25.500967 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true