4-(4-Bromophenyl)-2-(4-chlorophenyl)-4-oxobutanoic acid , CAS No.344282-20-8

CAS: 344282-20-8 Cat. No.: B969903 Molecular Weight: 367.63 PubChem CID: 3752545

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(CC(=O)C2=CC=C(C=C2)Br)C(=O)O)Cl
• IUPAC Name: 4-(4-bromophenyl)-2-(4-chlorophenyl)-4-oxobutanoic acid
• InChIKey: LBQUFQVKTAOABB-UHFFFAOYSA-N
• INCHI: 1S/C16H12BrClO3/c17-12-5-1-11(2-6-12)15(19)9-14(16(20)21)10-3-7-13(18)8-4-10/h1-8,14H,9H2,(H,20,21)
• Isomeric SMILES: C1=CC(=CC=C1C(CC(=O)C2=CC=C(C=C2)Br)C(=O)O)Cl
• PubChem CID: 3752545
• Molecular Weight: 367.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Gamma-keto acid - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Keto acid - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organochloride - Organic oxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 367.620 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 365.966 Da
• Monoisotopic Mass: 365.966 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1