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26379-96-4 molecular structure
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ethyl 4,6-bis(4-chlorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

ChemBase ID: 39828
Molecular Formular: C21H18Cl2O3
Molecular Mass: 389.27182
Monoisotopic Mass: 388.0632998
SMILES and InChIs

SMILES:
C1(C(=O)C=C(CC1c1ccc(cc1)Cl)c1ccc(cc1)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1C(=O)C=C(CC1c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI:
InChI=1S/C21H18Cl2O3/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20H,2,11H2,1H3
InChIKey:
VTXYDRYEGXEPOA-UHFFFAOYSA-N

Cite this record

CBID:39828 http://www.chembase.cn/molecule-39828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,6-bis(4-chlorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
IUPAC Traditional name
ethyl 4,6-bis(4-chlorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
Synonyms
Ethyl 4,6-bis(4-chlorophenyl)-2-oxo-3-cyclohexene-1-carboxylate
CAS Number
26379-96-4
MDL Number
MFCD03425713
PubChem SID
161003135
PubChem CID
2763334

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.357207  H Acceptors
H Donor LogD (pH = 5.5) 6.101543 
LogD (pH = 7.4) 6.101538  Log P 5.86821 
Molar Refractivity 103.7803 cm3 Polarizability 40.16863 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124 - 126 °C expand Show data source
124-126°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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