3-(4-methoxyphenyl)-2,5-diphenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione , CAS No.68295-59-0

CAS: 68295-59-0 Cat. No.: M938255 Molecular Weight: 400.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2C3C(C(=O)N(C3=O)C4=CC=CC=C4)ON2C5=CC=CC=C5
• IUPAC Name: 3-(4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• InChIKey: VGAJYRKEVKPHAO-UHFFFAOYSA-N
• INCHI: 1S/C24H20N2O4/c1-29-19-14-12-16(13-15-19)21-20-22(30-26(21)18-10-6-3-7-11-18)24(28)25(23(20)27)17-8-4-2-5-9-17/h2-15,20-22H,1H3
• Molecular Weight: 400.400

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 Phenoxy compounds 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines Anisoles Methoxybenzenes Alkyl aryl ethers Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Oxacyclic compounds N-organohydroxylamines Azacyclic compounds Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylisoxazolidine - 1-phenylpyrrolidine - Phenoxy compound - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carboxylic acid imide, n-substituted - Dicarboximide - Pyrrole - Carboxylic acid imide - Isoxazolidine - Lactam - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - N-organohydroxylamine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen 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: 400.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 400.142 Da
• Monoisotopic Mass: 400.142 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 635.000
• 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