GW 844520 , CAS No.137735-25-2

CAS: 137735-25-2 Cat. No.: G1298382 Molecular Weight: 409.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
• IUPAC Name: 3-chloro-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
• InChIKey: BZRPOJGQEWLGMP-UHFFFAOYSA-N
• INCHI: 1S/C20H15ClF3NO3/c1-11-17(19(26)18(21)12(2)25-11)13-3-5-14(6-4-13)27-15-7-9-16(10-8-15)28-20(22,23)24/h3-10H,1-2H3,(H,25,26)
• Molecular Weight: 409.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyridines Diarylethers Phenol ethers Phenoxy compounds Methylpyridines Dihydropyridines Aryl chlorides Heteroaromatic compounds Vinylogous amides Cyclic ketones Trihalomethanes Azacyclic compounds Alkyl fluorides Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - 3-phenylpyridine - Diaryl ether - Phenoxy compound - Phenol ether - Dihydropyridine - Methylpyridine - Aryl chloride - Aryl halide - Hydropyridine - Pyridine - Heteroaromatic compound - Vinylogous amide - Trihalomethane - Cyclic ketone - Ether - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Halomethane - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 409.800 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 409.069 Da
• Monoisotopic Mass: 409.069 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 658.000
• 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