3-chloro-5-(2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy)benzonitrile , CAS No.920036-04-0

CAS: 920036-04-0 Cat. No.: C978964 Peso molecular: 410.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(NN=C2C=C1)COC3=CC(=C(C=C3)Cl)OC4=CC(=CC(=C4)C#N)Cl
• IUPAC Name: 3-chloro-5-[2-chloro-5-(2H-indazol-3-ylmethoxy)phenoxy]benzonitrile
• InChIKey: WHCLIFOVZDANCU-UHFFFAOYSA-N
• INCHI: 1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
• Peso molecular: 410.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Indazoles Phenoxy compounds Phenol ethers Benzonitriles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzopyrazole - Indazole - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organoheterocyclic compound - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propiedades químicas y físicas

• Peso molecular: 410.200 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 409.038 Da
• Monoisotopic Mass: 409.038 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 571.000
• 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