F1065-0384 , CAS No.5868-99-5

CAS: 5868-99-5 Cat. No.: F969724 Fórmula: C₂₅H₂₁N₃O₆ Peso molecular: 459.400

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CCOC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]

IUPAC Name

5-(4-ethoxyphenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

InChIKey

PXQIWNKHRHOWMU-UHFFFAOYSA-N

INCHI

1S/C25H21N3O6/c1-2-33-20-14-12-17(13-15-20)26-24(29)21-22(16-8-10-19(11-9-16)28(31)32)27(34-23(21)25(26)30)18-6-4-3-5-7-18/h3-15,21-23H,2H2,1H3

Peso molecular

459.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Phenylisoxazolidines Nitrobenzenes 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines Nitroaromatic compounds Phenol ethers Phenoxy compounds Alkyl aryl ethers Pyrrolidine-2-ones N-substituted carboxylic acid imides Dicarboximides Pyrroles Lactams Organic oxoazanium compounds Azacyclic compounds N-organohydroxylamines Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylisoxazolidine - 1-phenylpyrrolidine - Nitrobenzene - Phenoxy compound - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carboxylic acid imide - Dicarboximide - Isoxazolidine - Pyrrole - Organic nitro compound - Lactam - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Oxacycle - Azacycle - Ether - N-organohydroxylamine - Organic oxoazanium - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 459.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 459.143 Da
• Monoisotopic Mass: 459.143 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 765.000
• 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