Compound Identification
SMILES
CCOC(=O)C(NC(C)=O)(C#N)C(CC(=O)C1=CC=C(Cl)C=C1)C1=CC=CC=C1Br
InChIKey
InChIKey=LEQPRQHQWIXTSN-UHFFFAOYSA-N
Formula
C22H20BrClN2O4
Mass
491.77
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Lignans, neolignans and related compounds
Kingdom
Organic compounds
Superclass
Lignans, neolignans and related compounds
Class
Not available
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Lignans, neolignans and related compounds
Alternative Parents
Retro-dihydrochalcones Alkyl-phenylketones N-acyl-alpha amino acids and derivatives Phenylbutylamines Butyrophenones Aryl alkyl ketones Benzoyl derivatives Bromobenzenes Chlorobenzenes Fatty acid esters Aryl bromides Aryl chlorides Acetamides Carboxylic acid esters Secondary carboxylic acid amides Nitriles Monocarboxylic acids and derivatives Organic oxides Organobromides Organochlorides Aldehydes Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Norlignan skeleton - Retro-dihydrochalcone - Linear 1,3-diarylpropanoid - N-acyl-alpha amino acid or derivatives - Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - Alpha-amino acid or derivatives - Phenylketone - Aryl alkyl ketone - Aryl ketone - Benzoyl - Bromobenzene - Chlorobenzene - Fatty acid ester - Halobenzene - Fatty acyl - Benzenoid - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Ketone - Carbonitrile - Nitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Cyanide - Organopnictogen compound - Organohalogen compound - Organochloride - Organobromide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
External Descriptors
Not available