1-[4-(benzyloxy)phenyl]-4-butyl-2-phenylpyrazolidine-3,5-dione

• ChemBase ID: 161845
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: C1(C(=O)N(N(C1=O)c1ccccc1)c1ccc(cc1)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H26N2O3/c1-2-3-14-24-25(29)27(21-12-8-5-9-13-21)28(26(24)30)22-15-17-23(18-16-22)31-19-20-10-6-4-7-11-20/h4-13,15-18,24H,2-3,14,19H2,1H3
• InChIKey: VQAREFIHUMMGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)phenyl]-4-butyl-2-phenylpyrazolidine-3,5-dione
• IUPAC Traditional name: 1-[4-(benzyloxy)phenyl]-4-butyl-2-phenylpyrazolidine-3,5-dione
• Synonyms: 4-Butyl-2-phenyl-1-[4-(phenylmethoxy)phenyl]-3,5-pyrazolidinedione; 1-[p-(Benzyloxy)phenyl]-4-butyl-2-phenyl-3,5-pyrazolidinedione; 4'-O-Benzyl Oxyphenbutazone

Database IDs

• CAS Number: 31603-00-6
• PubChem SID: 162255980
• PubChem CID: 3015580

CALCULATED PROPERTIES

• Acid pKa: 4.2136207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.456484
• LogD (pH = 7.4): 3.6372793
• Log P: 5.7025995
• Molar Refractivity: 119.8341 cm^3
• Polarizability: 46.577503 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 110-119°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B287600

Protected precursor to Oxyphenbutazone.