3-ethoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid

• ChemBase ID: 37335
• Molecular Formular: C17H15F3O4
• Molecular Mass: 340.2938096
• Monoisotopic Mass: 340.09224362
• SMILES: c1cc(cc(c1OCc1cccc(c1)C(F)(F)F)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCc1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H15F3O4/c1-2-23-15-9-12(16(21)22)6-7-14(15)24-10-11-4-3-5-13(8-11)17(18,19)20/h3-9H,2,10H2,1H3,(H,21,22)
• InChIKey: RUNPSBFTTFYTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzoic acid
• Synonyms: 3-Ethoxy-4-{[3-(trifluoromethyl)benzyl]-oxy}benzoic acid

Database IDs

• MDL Number: MFCD12028132
• PubChem SID: 161000642
• PubChem CID: 25220497

CALCULATED PROPERTIES

• Acid pKa: 4.1320596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.891433
• LogD (pH = 7.4): 1.1961032
• Log P: 4.274616
• Molar Refractivity: 81.5755 cm^3
• Polarizability: 30.277527 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false