EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:48380 - 3-O-ethylentacapone

ChEBI IDCHEBI:48380
ChEBI Name3-O-ethylentacapone
Stars
ASCII Name3-O-ethylentacapone
DefinitionA C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether.
Last Modified28 April 2020
Submitterhcourrier
DownloadsMolfile
FormulaC16H19N3O5
Net Charge0
Average Mass333.344
Monoisotopic Mass333.13247
SMILESCCOc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+
InChIKeyFGJZUPPLPIHQSE-KPKJPENVSA-N
ChEBI Ontology
Outgoing Relation(s)
3-O-ethylentacapone (CHEBI:48380) has functional parent 5-nitrovanillin (CHEBI:48385)
3-O-ethylentacapone (CHEBI:48380) has functional parent entacapone (CHEBI:4798)
3-O-ethylentacapone (CHEBI:48380) is a 2-nitrophenols (CHEBI:86421)
3-O-ethylentacapone (CHEBI:48380) is a aromatic ether (CHEBI:35618)
3-O-ethylentacapone (CHEBI:48380) is a monocarboxylic acid amide (CHEBI:29347)
3-O-ethylentacapone (CHEBI:48380) is a nitrile (CHEBI:18379)
IUPAC Name 
(2E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Synonym  Source
N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamidePatent
Manual XrefsDatabases
WO2005063693Patent
Registry NumbersSources
Reaxys:14426074Reaxys