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857629-78-8 molecular structure
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(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide

ChemBase ID: 172942
Molecular Formular: C15H17N3O5
Molecular Mass: 319.31258
Monoisotopic Mass: 319.11682066
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)/C=C(/C(=O)N(CC)CC)\C#N)[N+](=O)[O-])O)OC
Canonical SMILES:
CCN(C(=O)/C(=C/c1cc(OC)c(c(c1)[N+](=O)[O-])O)/C#N)CC
InChI:
InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+
InChIKey:
MAZRYCCTAIVEQP-IZZDOVSWSA-N

Cite this record

CBID:172942 http://www.chembase.cn/molecule-172942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
IUPAC Traditional name
3-O-methylentacapone
Synonyms
(2E)-2-Cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-propenamide
Entacapone 3-Methyl Ether
(E)-3-O-Methyl Entacapone
CAS Number
857629-78-8
PubChem SID
164228852
PubChem CID
11449993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262485 external link Add to cart
PubChem 11449993 external link
Data Source Data ID Price
TRC
M262485 external link Add to cart Please log in.
Data Source Data ID
PubChem 11449993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0246596  H Acceptors
H Donor LogD (pH = 5.5) 1.6685414 
LogD (pH = 7.4) 0.4839922  Log P 1.780718 
Molar Refractivity 84.9951 cm3 Polarizability 31.02339 Å3
Polar Surface Area 119.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - M262485 external link
Entacapone impurity (E558500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wikberg, T., et al.: Drug Metab. Dispos., 21, 81 (1993)
  • • McNeilly, P., et al.: Xenobiotica, 27, 431 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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