4-[2-(4-phenoxyphenoxy)ethoxy]benzoic acid

• ChemBase ID: 253305
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: C(=O)(c1ccc(cc1)OCCOc1ccc(Oc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCOc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H18O5/c22-21(23)16-6-8-17(9-7-16)24-14-15-25-18-10-12-20(13-11-18)26-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,22,23)
• InChIKey: CYKLYHQOCRQIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-phenoxyphenoxy)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(4-phenoxyphenoxy)ethoxy]benzoic acid
• Synonyms: 4-[2-(4-phenoxyphenoxy)ethoxy]benzoic acid

Database IDs

• MDL Number: MFCD09040436
• PubChem SID: 164309215
• PubChem CID: 16227745

CALCULATED PROPERTIES

• Acid pKa: 4.359222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.448165
• LogD (pH = 7.4): 1.6983963
• Log P: 4.617494
• Molar Refractivity: 96.5704 cm^3
• Polarizability: 37.606895 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 5.889

Product Information

• Purity: 95%