4-(tert-butoxy)-4-oxo-2-{[4-(trifluoromethoxy)phenyl]methyl}butanoic acid

• ChemBase ID: 801332
• Molecular Formular: C16H19F3O5
• Molecular Mass: 348.3142696
• Monoisotopic Mass: 348.11845837
• SMILES: C(=O)(C(CC(=O)OC(C)(C)C)Cc1ccc(cc1)OC(F)(F)F)O
• Canonical SMILES: O=C(OC(C)(C)C)CC(C(=O)O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3O5/c1-15(2,3)24-13(20)9-11(14(21)22)8-10-4-6-12(7-5-10)23-16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,21,22)
• InChIKey: PWNXJBSGZYNMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)-4-oxo-2-{[4-(trifluoromethoxy)phenyl]methyl}butanoic acid
• IUPAC Traditional name: 4-(tert-butoxy)-4-oxo-2-{[4-(trifluoromethoxy)phenyl]methyl}butanoic acid
• Synonyms: 4-TERT-BUTOXY-4-OXO-2-[4-(TRIFLUOROMETHOXY)BENZYL]BUTANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2879343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.117996
• LogD (pH = 7.4): 1.3820959
• Log P: 4.3538413
• Molar Refractivity: 74.4525 cm^3
• Polarizability: 30.162178 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%