2-amino-4-(3-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile , CAS No.326915-65-5

CAS: 326915-65-5 Cat. No.: A1252904 Peso molecular: 334.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C3=C(C(C(=C(O3)N)C#N)C4=CC(=CC=C4)F)C(=O)O2
• IUPAC Name: 2-amino-4-(3-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• InChIKey: GBXPIYAYBPEBIH-UHFFFAOYSA-N
• INCHI: 1S/C19H11FN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2
• Peso molecular: 334.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Pyranocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Fluorobenzenes Aryl fluorides Vinylogous esters Heteroaromatic compounds Lactones Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Benzopyran - 1-benzopyran - Fluorobenzene - Halobenzene - Pyranone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Ketene acetal or derivatives - Lactone - Oxacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic oxygen compound - Primary aliphatic amine - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
• 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: 334.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 334.075 Da
• Monoisotopic Mass: 334.075 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 705.000
• 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