2-(4-phenoxybenzamido)benzoic acid

• ChemBase ID: 276141
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: c1(c(NC(=O)c2ccc(Oc3ccccc3)cc2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C20H15NO4/c22-19(21-18-9-5-4-8-17(18)20(23)24)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-13H,(H,21,22)(H,23,24)
• InChIKey: JGJOCGGZCJCKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenoxybenzamido)benzoic acid
• IUPAC Traditional name: 2-(4-phenoxybenzamido)benzoic acid
• Synonyms: 2-[(4-phenoxybenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD01024847
• PubChem SID: 164332051
• PubChem CID: 891473

CALCULATED PROPERTIES

• Acid pKa: 3.5513995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.930792
• LogD (pH = 7.4): 1.5136067
• Log P: 4.8730006
• Molar Refractivity: 95.0885 cm^3
• Polarizability: 35.58572 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 5.415

Product Information

• Purity: 95%