Ethyl 3-((4-acetamido-3-ethoxyphenyl)amino)-2-cyanoacrylate - ≥95% , CAS No.848133-74-4

CAS: 848133-74-4 Cat. No.: E1007760 Molecular Weight: 317.340

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)N/C=C(\C#N)/C(=O)OCC)NC(=O)C
• IUPAC Name: ethyl (E)-3-(4-acetamido-3-ethoxyanilino)-2-cyanoprop-2-enoate
• InChIKey: STFJATKWKPLWME-ZRDIBKRKSA-N
• INCHI: 1S/C16H19N3O4/c1-4-22-15-8-13(6-7-14(15)19-11(3)20)18-10-12(9-17)16(21)23-5-2/h6-8,10,18H,4-5H2,1-3H3,(H,19,20)/b12-10+
• Molecular Weight: 317.340

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: Acetanilides
• Alternative Parents: N-acetylarylamines Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Alkyl aryl ethers Vinylogous amides Acetamides Enoate esters Secondary carboxylic acid amides Nitriles Monocarboxylic acids and derivatives Enamines Allylamines Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Aminophenyl ether - N-acetylarylamine - Phenoxy compound - Phenol ether - Aniline or substituted anilines - N-arylamide - Alkyl aryl ether - Acetamide - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Enamine - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Allylamine - Organic oxygen compound - Amine - Organic oxide - Carbonyl group - Cyanide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to 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: 317.340 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 317.138 Da
• Monoisotopic Mass: 317.138 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 495.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1