N-[1-{4-nitroanilino}-2-(4-methylphenyl)-2-oxoethyl]-2-furamide , CAS No.335421-09-5

CAS: 335421-09-5 Cat. No.: N959031 Molecular Weight: 379.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)C(NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=CC=CO3
• IUPAC Name: N-[2-(4-methylphenyl)-1-(4-nitroanilino)-2-oxoethyl]furan-2-carboxamide
• InChIKey: UOMUIGQEZAOBMR-UHFFFAOYSA-N
• INCHI: 1S/C20H17N3O5/c1-13-4-6-14(7-5-13)18(24)19(22-20(25)17-3-2-12-28-17)21-15-8-10-16(11-9-15)23(26)27/h2-12,19,21H,1H3,(H,22,25)
• Molecular Weight: 379.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrobenzenes 2-heteroaryl carboxamides Phenylalkylamines Aryl alkyl ketones Benzoyl derivatives Furoic acid and derivatives Nitroaromatic compounds Toluenes Secondary alkylarylamines Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organic zwitterions Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - 2-heteroaryl carboxamide - Furoic acid or derivatives - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aryl alkyl ketone - Secondary aliphatic/aromatic amine - Toluene - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Secondary amine - Oxacycle - Organic oxoazanium - Carboxylic acid derivative - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 379.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 379.117 Da
• Monoisotopic Mass: 379.117 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 563.000
• 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