Compound Identification
SMILES
COC1=CC=C(C[NH2+][C@H](CC(=O)C2=CC=C(Br)C=C2)C([O-])=O)C=C1
InChIKey
InChIKey=TWCOTRAOVBMTGI-MRXNPFEDSA-N
Formula
C18H18BrNO4
Mass
392.249
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organic oxygen compounds
-
Class
Organooxygen compounds
-
Subclass
Carbonyl compounds
-
Level 5
Ketones
-
Level 6
Aryl ketones
-
Level 7
Phenylketones
- Level 8 Alkyl-phenylketones
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Level 7
Phenylketones
-
Level 6
Aryl ketones
-
Level 5
Ketones
-
Subclass
Carbonyl compounds
-
Class
Organooxygen compounds
-
Superclass
Organic oxygen compounds
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Butyrophenones D-alpha-amino acids Anisoles Aryl alkyl ketones Benzoyl derivatives Benzylamines Phenylmethylamines Gamma-keto acids and derivatives Methoxybenzenes Phenoxy compounds Aralkylamines Bromobenzenes Alkyl aryl ethers Aryl bromides Beta-amino ketones Quaternary ammonium salts Carboxylic acid salts Dialkylamines Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organobromides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Butyrophenone - Alpha-amino acid - Alpha-amino acid or derivatives - D-alpha-amino acid - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Benzylamine - Aryl alkyl ketone - Gamma-keto acid - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Bromobenzene - Halobenzene - Keto acid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organic zwitterion - Amine - Organic salt - Organobromide - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
External Descriptors
Not available