3-(4-fluorophenyl)-2-phenyl-5-(p-tolyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione , CAS No.353793-09-6

CAS: 353793-09-6 Cat. No.: F960913 Molecular Weight: 402.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)F
• IUPAC Name: 3-(4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• InChIKey: JKBFEHQBJALXIB-UHFFFAOYSA-N
• INCHI: 1S/C24H19FN2O3/c1-15-7-13-18(14-8-15)26-23(28)20-21(16-9-11-17(25)12-10-16)27(30-22(20)24(26)29)19-5-3-2-4-6-19/h2-14,20-22H,1H3
• Molecular Weight: 402.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Phenylisoxazolidines 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines Toluenes Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Oxacyclic compounds Azacyclic compounds N-organohydroxylamines Hydrocarbon derivatives Organofluorides Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylisoxazolidine - 1-phenylpyrrolidine - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Toluene - Monocyclic benzene moiety - Aryl fluoride - Carboxylic acid imide, n-substituted - Benzenoid - Aryl halide - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Isoxazolidine - Pyrrole - Lactam - N-organohydroxylamine - Azacycle - Carboxylic acid derivative - Oxacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 402.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 402.138 Da
• Monoisotopic Mass: 402.138 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 651.000
• 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