3-(2-Chloro-6-fluorophenyl)-4-(5-ethoxy-1,3-oxazol-2-yl)-5-methyl-1,2-oxazole , CAS No.338391-68-7

CAS: 338391-68-7 Cat. No.: C1230033 Peso molecular: 322.72 PubChem CID: 1489649

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CN=C(O1)C2=C(ON=C2C3=C(C=CC=C3Cl)F)C
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-4-(5-ethoxy-1,3-oxazol-2-yl)-5-methyl-1,2-oxazole
• InChIKey: OGXOOSZCWUJVNQ-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClFN2O3/c1-3-20-11-7-18-15(21-11)12-8(2)22-19-14(12)13-9(16)5-4-6-10(13)17/h4-7H,3H2,1-2H3
• Isómeros SMILES: CCOC1=CN=C(O1)C2=C(ON=C2C3=C(C=CC=C3Cl)F)C
• PubChem CID: 1489649
• Peso molecular: 322.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted oxazoles
• Alternative Parents: Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted 1,3-oxazole - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Ether - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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: 322.720 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 322.052 Da
• Monoisotopic Mass: 322.052 Da
• Topological Polar Surface Area: 61.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 379.000
• 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