3-(4-Fluoro-phenyl)-2-phenyl-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione , CAS No.474005-31-7

CAS: 474005-31-7 Cat. No.: F1233006 Peso molecular: 312.29

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N2C(C3C(O2)C(=O)NC3=O)C4=CC=C(C=C4)F
• IUPAC Name: 3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• InChIKey: JUKBZYJIJXCWLX-UHFFFAOYSA-N
• INCHI: 1S/C17H13FN2O3/c18-11-8-6-10(7-9-11)14-13-15(17(22)19-16(13)21)23-20(14)12-4-2-1-3-5-12/h1-9,13-15H,(H,19,21,22)
• Peso molecular: 312.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Isoxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Isoxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylisoxazolidines
• Alternative Parents: 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-unsubstituted carboxylic acid imides Dicarboximides Lactams Oxacyclic compounds N-organohydroxylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylisoxazolidine - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Pyrrolidine - Lactam - Oxacycle - Carboxylic acid derivative - Azacycle - N-organohydroxylamine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylisoxazolidines. These are heterocyclic compounds containing an isoxazolidine conjugated by a phenyl 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: 312.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 312.091 Da
• Monoisotopic Mass: 312.091 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 486.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1