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100499-89-6 molecular structure
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2-(benzyloxy)-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate

ChemBase ID: 158832
Molecular Formular: C23H19Cl2NO4
Molecular Mass: 444.30726
Monoisotopic Mass: 443.06911345
SMILES and InChIs

SMILES:
c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OCC(=O)OCc1ccccc1)Cl
Canonical SMILES:
O=C(OCc1ccccc1)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C23H19Cl2NO4/c24-18-10-6-11-19(25)23(18)26-20-12-5-4-9-17(20)13-21(27)30-15-22(28)29-14-16-7-2-1-3-8-16/h1-12,26H,13-15H2
InChIKey:
RLKZSYGBKCIRFJ-UHFFFAOYSA-N

Cite this record

CBID:158832 http://www.chembase.cn/molecule-158832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
IUPAC Traditional name
2-(benzyloxy)-2-oxoethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
Synonyms
2-[(2,6-Dichlorophenyl)amino]benzeneacetic Acid 2-Oxo-2-(phenylmethoxy)ethyl Ester
Aceclofenac Imp. F (EP)
Aceclofenac Benzyl Ester
CAS Number
100499-89-6
PubChem SID
162252967
PubChem CID
46783543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A130410 external link Add to cart
PubChem 46783543 external link
Data Source Data ID Price
TRC
A130410 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.40179  H Acceptors
H Donor LogD (pH = 5.5) 5.753254 
LogD (pH = 7.4) 5.753254  Log P 5.753254 
Molar Refractivity 115.6968 cm3 Polarizability 45.153683 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A130410 external link
A 2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetyl derivative as anti-inflammmatory and analgesic agent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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