3-chloro-1-(5-chloro-2-methoxyphenyl)-4-(2-methoxyanilino)-1H-pyrrole-2,5-dione , CAS No.329224-74-0

CAS: 329224-74-0 Cat. No.: C936050 Peso molecular: 393.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)Cl)N2C(=O)C(=C(C2=O)Cl)NC3=CC=CC=C3OC
• IUPAC Name: 3-chloro-1-(5-chloro-2-methoxyphenyl)-4-(2-methoxyanilino)pyrrole-2,5-dione
• InChIKey: AWVYNEFVZJIUSY-UHFFFAOYSA-N
• INCHI: 1S/C18H14Cl2N2O4/c1-25-13-6-4-3-5-11(13)21-16-15(20)17(23)22(18(16)24)12-9-10(19)7-8-14(12)26-2/h3-9,21H,1-2H3
• Peso molecular: 393.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Alpha amino acids and derivatives Aminophenyl ethers Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Chlorobenzenes Secondary alkylarylamines Maleimides Alkyl aryl ethers Aryl chlorides N-substituted carboxylic acid imides Vinylogous halides Vinylogous amides Dicarboximides Pyrroles Chloroalkenes Enamines Vinyl chlorides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Alpha-amino acid or derivatives - Methoxyaniline - Aminophenyl ether - Phenol ether - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Anisole - Maleimide - Alkyl aryl ether - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Carboxylic acid imide, n-substituted - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Carboxylic acid imide - Dicarboximide - Vinylogous amide - Vinylogous halide - Pyrrole - Amino acid or derivatives - Secondary amine - Vinyl chloride - Vinyl halide - Azacycle - Haloalkene - Ether - Enamine - Carboxylic acid derivative - Chloroalkene - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 393.200 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 392.033 Da
• Monoisotopic Mass: 392.033 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 598.000
• 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