Butanamide, 2-[2-[3,3'-dichloro-4'-[2-[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-N-(2-methylphenyl)-3-oxo- - ≥95% , CAS No.78952-72-4

CAS: 78952-72-4 Cat. No.: B1291890 Molecular Weight: 671.6 EC Number: 279-017-2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4C)Cl)Cl)C
• IUPAC Name: 2-[[2-chloro-4-[3-chloro-4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
• InChIKey: XAQOUXKUARYQQO-UHFFFAOYSA-N
• INCHI: 1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)
• Molecular Weight: 671.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: Polychlorinated biphenyls Alpha amino acid amides Anilides m-Xylenes N-arylamides Toluenes Chlorobenzenes 1,3-dicarbonyl compounds Aryl chlorides Fatty amides Secondary carboxylic acid amides Azo compounds Ketones Propargyl-type 1,3-dipolar organic compounds Aldehydes Organochlorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Polychlorinated biphenyl - Chlorinated biphenyl - Alpha-amino acid amide - Alpha-amino acid or derivatives - Anilide - N-arylamide - M-xylene - Xylene - Chlorobenzene - Toluene - Halobenzene - Fatty acyl - Fatty amide - Aryl halide - 1,3-dicarbonyl compound - Aryl chloride - Secondary carboxylic acid amide - Carboxamide group - Azo compound - Ketone - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-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: 671.600 g/mol
• XLogP3: 9.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 670.186 Da
• Monoisotopic Mass: 670.186 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1