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7003-69-2 molecular structure
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3,5-diphenylcyclopentane-1,2,4-trione

ChemBase ID: 85815
Molecular Formular: C17H12O3
Molecular Mass: 264.27538
Monoisotopic Mass: 264.07864424
SMILES and InChIs

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

Cite this record

CBID:85815 http://www.chembase.cn/molecule-85815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
7003-69-2
MDL Number
MFCD00101320
PubChem SID
162072931
PubChem CID
238773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 238773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.623516  H Acceptors
H Donor LogD (pH = 5.5) 3.843066 
LogD (pH = 7.4) 2.3188848  Log P 4.0865083 
Molar Refractivity 74.4754 cm3 Polarizability 28.61133 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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