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82-66-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:107623 http://www.chembase.cn/molecule-107623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione
IUPAC Traditional name
promar
Synonyms
DIPHENADIONE
Diphacinone
Diphenandione
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05204382 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.177301  H Acceptors
H Donor LogD (pH = 5.5) 3.503853 
LogD (pH = 7.4) 2.711609  Log P 4.7795496 
Molar Refractivity 99.7982 cm3 Polarizability 38.177753 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
NK5600000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:28-48/23/24/25 expand Show data source
Safety Statements
S:45-36/37 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05204382 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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