(E)-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-2-(6-methyl-1H-benzo[d]imidazol-2-yl)acrylonitrile , CAS No.312632-51-2

CAS: 312632-51-2 Cat. No.: E1254031 Peso molecular: 445.3

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=C(C(=CC(=C1)/C=C(\C#N)/C2=NC3=C(N2)C=C(C=C3)C)I)O
• IUPAC Name: (E)-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• InChIKey: BXDHYFNWZOMSPI-NTUHNPAUSA-N
• INCHI: 1S/C19H16IN3O2/c1-3-25-17-9-12(8-14(20)18(17)24)7-13(10-21)19-22-15-5-4-11(2)6-16(15)23-19/h4-9,24H,3H2,1-2H3,(H,22,23)/b13-7+
• Peso molecular: 445.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenoxy compounds Phenol ethers O-iodophenols Iodobenzenes Alkyl aryl ethers Aryl iodides Imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenoxy compound - 2-halophenol - 2-iodophenol - Phenol ether - Alkyl aryl ether - Halobenzene - Iodobenzene - Phenol - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Azacycle - Nitrile - Carbonitrile - Ether - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 445.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 445.029 Da
• Monoisotopic Mass: 445.029 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1