4-(4-Chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid - ≥95% , CAS No.70596-90-6

CAS: 70596-90-6 Cat. No.: C1057058 Molecular Weight: 302.76 PubChem CID: 2764250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoic acid
• InChIKey: KWNBDPJHEKVDAW-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClO3/c1-11-2-4-12(5-3-11)15(17(20)21)10-16(19)13-6-8-14(18)9-7-13/h2-9,15H,10H2,1H3,(H,20,21)
• Isomeric SMILES: CC1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)O
• PubChem CID: 2764250
• Molecular Weight: 302.76

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 Monocyclic monoterpenoids Aromatic monoterpenoids Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Toluenes Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Phenylketone - Gamma-keto acid - Aryl alkyl ketone - Aryl ketone - Benzoyl - Halobenzene - Chlorobenzene - Toluene - Keto acid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - 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

• Melt Point(°C): 185-188°
• Molecular Weight: 302.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 302.071 Da
• Monoisotopic Mass: 302.071 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 366.000
• 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