λ1-(2Cu)copper(1+) ion bis(2-[4-(2-methylpropyl)phenyl]propanoate)

• ChemBase ID: 126690
• Molecular Formular: C26H34CuO4-
• Molecular Mass: 410.54576
• Monoisotopic Mass: 410.24570957
• SMILES: [O-]C(=O)C(C)c1ccc(CC(C)C)cc1.[O-]C(=O)C(C)c1ccc(CC(C)C)cc1.[2Cu+]
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)[O-])C)C.CC(Cc1ccc(cc1)C(C(=O)[O-])C)C.[2Cu+]
• InChI: InChI=1S/2C13H18O2.Cu/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);/q;;+1/p-2/i;;1-62
• InChIKey: MPFOKMFVUIXFHH-QKRHXCMVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-(^2Cu)copper(1+) ion bis(2-[4-(2-methylpropyl)phenyl]propanoate)
• IUPAC Traditional name: λ^1-(^2Cu)copper(1+) ion bis(α-(4-isobutylphenyl)propionate)
• Synonyms: Copper ibuprofenate

Database IDs

• CAS Number: 66840-44-6
• Wikipedia Title: Copper_ibuprofenate

CALCULATED PROPERTIES

• Acid pKa: 4.851939
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1079764
• LogD (pH = 7.4): 1.3373861
• Log P: 3.8435583
• Molar Refractivity: 71.569 cm^3
• Polarizability: 23.541199 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in isopropanol; Slightly soluble in water
• Apperance: Green powder

Safety Information

• Safety Statements: R