4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzoic acid

• ChemBase ID: 232259
• Molecular Formular: C17H17ClO5
• Molecular Mass: 336.76688
• Monoisotopic Mass: 336.07645132
• SMILES: C(=O)(c1cc(c(cc1)OCCOc1c(Cl)cccc1)OCC)O
• Canonical SMILES: CCOc1cc(ccc1OCCOc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C17H17ClO5/c1-2-21-16-11-12(17(19)20)7-8-15(16)23-10-9-22-14-6-4-3-5-13(14)18/h3-8,11H,2,9-10H2,1H3,(H,19,20)
• InChIKey: FKFDWCUWJCMCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzoic acid
• IUPAC Traditional name: 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzoic acid
• Synonyms: 4-[2-(2-Chloro-phenoxy)-ethoxy]-3-ethoxy-benzoic acid

Database IDs

• MDL Number: MFCD04608599
• PubChem SID: 164288169
• PubChem CID: 2447338

CALCULATED PROPERTIES

• Acid pKa: 4.1348124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.539826
• LogD (pH = 7.4): 0.843655
• Log P: 3.9203885
• Molar Refractivity: 86.3462 cm^3
• Polarizability: 33.57846 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.584

Product Information

• Purity: 95%