4-(furan-2-carbonyl)-3-hydroxy-1-(5-methylisoxazol-3-yl)-5-(4-nitrophenyl)-1H-pyrrol-2(5H)-one , CAS No.618872-05-2

CAS: 618872-05-2 Cat. No.: F946167 Peso molecular: 395.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NO1)N2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CC=C(C=C4)[N+](=O)[O-]
• IUPAC Name: 3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
• InChIKey: FRPSQMMGZBDXSP-UHFFFAOYSA-N
• INCHI: 1S/C19H13N3O7/c1-10-9-14(20-29-10)21-16(11-4-6-12(7-5-11)22(26)27)15(18(24)19(21)25)17(23)13-3-2-8-28-13/h2-9,16,24H,1H3
• Peso molecular: 395.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Nitrobenzenes Pyrroline carboxylic acids and derivatives Aryl ketones Nitroaromatic compounds Imidolactams Vinylogous acids Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Isoxazoles Furans Lactams Organic oxoazanium compounds Enols Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrroline - Nitrobenzene - Nitroaromatic compound - Pyrroline carboxylic acid or derivatives - Aryl ketone - Monocyclic benzene moiety - Imidolactam - Benzenoid - Azole - Furan - Isoxazole - Heteroaromatic compound - Pyrrole - Vinylogous acid - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - C-nitro compound - Organic nitro compound - Azacycle - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Carboxylic acid derivative - Enol - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic zwitterion - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 395.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 395.075 Da
• Monoisotopic Mass: 395.075 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 726.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1