2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 107623
• Molecular Formular: C23H16O3
• Molecular Mass: 340.37134
• Monoisotopic Mass: 340.10994437
• SMILES: O=C(C1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1C(=O)c2c(C1=O)cccc2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
• InChIKey: JYGLAHSAISAEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: promar
• Synonyms: DIPHENADIONE; Diphacinone; Diphenandione

Database IDs

• CAS Number: 82-66-6
• PubChem SID: 162095100
• PubChem CID: 6719
• ATC CODE: B01AA10
• CHEMBL: 1413199
• Chemspider ID: 6463
• KEGG ID: D07136
• Unique Ingredient Identifier: 54CA01C6JX
• Wikipedia Title: Diphenadione

CALCULATED PROPERTIES

• Acid pKa: 4.177301
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.503853
• LogD (pH = 7.4): 2.711609
• Log P: 4.7795496
• Molar Refractivity: 99.7982 cm^3
• Polarizability: 38.177753 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NK5600000
• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R:28-48/23/24/25
• Safety Statements: S:45-36/37

DETAILS

MP Biomedicals - 05204382

MP Biomedicals Rare Chemical collection