[(3-Chloro-4-methylphenyl)carbamoyl](phenyl)methyl 4-(carbamoylamino)benzoate - ≥95% , CAS No.562860-62-2

CAS: 562860-62-2 Cat. No.: C977858 Molecular Weight: 437.900

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)NC(=O)N)Cl
• IUPAC Name: [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
• InChIKey: QHHAGKKNDWKSAB-UHFFFAOYSA-N
• INCHI: 1S/C23H20ClN3O4/c1-14-7-10-18(13-19(14)24)26-21(28)20(15-5-3-2-4-6-15)31-22(29)16-8-11-17(12-9-16)27-23(25)30/h2-13,20H,1H3,(H,26,28)(H3,25,27,30)
• Molecular Weight: 437.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenylacetamides N-phenylureas Benzyloxycarbonyls Anilides Benzoyl derivatives N-arylamides Toluenes Chlorobenzenes Aryl chlorides Ureas Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzyloxycarbonyl - Phenylacetamide - N-phenylurea - Anilide - Benzoyl - N-arylamide - Chlorobenzene - Toluene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Carboxylic acid ester - Urea - Secondary carboxylic acid amide - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 437.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 437.114 Da
• Monoisotopic Mass: 437.114 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 632.000
• 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