Diethyl [[(3-chloro-4-fluorophenyl)amino]methylene]malonate , CAS No.70032-30-3

CAS: 70032-30-3 Cat. No.: D1355262 EC Number: 274-287-8 PubChem CID: 533801

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=CC(=C(C=C1)F)Cl)C(=O)OCC
• IUPAC Name: diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate
• InChIKey: QCUVGLQBYVPXDN-UHFFFAOYSA-N
• INCHI: 1S/C14H15ClFNO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9/h5-8,17H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=CNC1=CC(=C(C=C1)F)Cl)C(=O)OCC
• Alternate CAS: 70032-30-3
• PubChem CID: 533801

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Secondary alkylarylamines Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Allylamines Enamines Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Chlorobenzene - Secondary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Allylamine - Secondary amine - Enamine - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 315.720 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 315.067 Da
• Monoisotopic Mass: 315.067 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1