3,5-diphenylcyclopentane-1,2,4-trione

• ChemBase ID: 85815
• Molecular Formular: C17H12O3
• Molecular Mass: 264.27538
• Monoisotopic Mass: 264.07864424
• SMILES: O=C1C(c2ccccc2)C(=O)C(=O)C1c1ccccc1
• Canonical SMILES: O=C1C(c2ccccc2)C(=O)C(=O)C1c1ccccc1
• InChI: InChI=1S/C17H12O3/c18-15-13(11-7-3-1-4-8-11)16(19)17(20)14(15)12-9-5-2-6-10-12/h1-10,13-14H
• InChIKey: OHQNFRSPZUPPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diphenylcyclopentane-1,2,4-trione
• IUPAC Traditional name: 3,5-diphenylcyclopentane-1,2,4-trione
• Synonyms: 1,1'-(2,4,5-Trioxocyclopentane-1,3-diyl)dibenzene; 1,3-Diphenyl-2,4,5-trioxocyclopentane; 3,5-Diphenylcyclopentane-1,2,4-trione

Database IDs

• CAS Number: 7003-69-2
• MDL Number: MFCD00101320
• PubChem SID: 162072931
• PubChem CID: 238773

CALCULATED PROPERTIES

• Acid pKa: 5.623516
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.843066
• LogD (pH = 7.4): 2.3188848
• Log P: 4.0865083
• Molar Refractivity: 74.4754 cm^3
• Polarizability: 28.61133 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%