4-[(4-Methylphenyl)amino]-4-oxobut-2-enoic acid - ≥97% , CAS No.24870-11-9

CAS: 24870-11-9 Cat. No.: M300636 Molecular Weight: 205.22

GRADE & PURITY ≥97%

Synonyms

STK010408 | AKOS000296015 | (Z)-4-(4-methylanilino)-4-oxobut-2-enoic acid | 2-Butenoic acid, 4-[(4-methylphenyl)amino]-4-oxo-, (2Z)- | N-(p-tolyl)-maleamic acid | SCHEMBL5177468 | NSC58033 | NSC-58033 | SR-01000580293 | (2Z)-4-[(4-Methylphenyl)amino]-4-ox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STK010408 | AKOS000296015 | (Z)-4-(4-methylanilino)-4-oxobut-2-enoic acid | 2-Butenoic acid, 4-[(4-methylphenyl)amino]-4-oxo-, (2Z)- | N-(p-tolyl)-maleamic acid | SCHEMBL5177468 | NSC58033 | NSC-58033 | SR-01000580293 | (2Z)-4-[(4-Methylphenyl)amino]-4-ox

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC(=O)C=CC(=O)O
• IUPAC Name: (Z)-4-(4-methylanilino)-4-oxobut-2-enoic acid
• InChIKey: VLWFSWMZGGZHGD-SREVYHEPSA-N
• INCHI: 1S/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6-
• Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)/C=C\C(=O)O
• Molecular Weight: 205.22
• Reaxy-Rn: 2806115
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2806115&ln=

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: N-arylamides Toluenes Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Toluene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 205.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 265.000
• 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