N-(4-chloro-2-methoxyphenyl)-3-oxobutanamide - ≥97% , CAS No.16539-51-8

CAS: 16539-51-8 Cat. No.: N1015965 Molecular Weight: 241.670

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)CC(=O)NC1=C(C=C(C=C1)Cl)OC
• IUPAC Name: N-(4-chloro-2-methoxyphenyl)-3-oxobutanamide
• InChIKey: DEUYYSQQVMVIDJ-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-4-3-8(12)6-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)
• Molecular Weight: 241.670

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes N-arylamides Alkyl aryl ethers Chlorobenzenes Fatty amides 1,3-dicarbonyl compounds Aryl chlorides Ketones Secondary carboxylic acid amides Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Methoxyaniline - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Halobenzene - Chlorobenzene - Fatty amide - Fatty acyl - 1,3-dicarbonyl compound - Aryl halide - Aryl chloride - Secondary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Ether - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 241.670 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 241.051 Da
• Monoisotopic Mass: 241.051 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1