ethyl 2-{[2-(3-chlorophenyl)-6-nitro-1H-1,3-benzimidazol-1-yl]oxy}propanoate , CAS No.303149-66-8

CAS: 303149-66-8 Cat. No.: E965601 Peso molecular: 389.79 PubChem CID: 2766852

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(C)ON1C2=C(C=CC(=C2)[N+](=O)[O-])N=C1C3=CC(=CC=C3)Cl
• IUPAC Name: ethyl 2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
• InChIKey: CTEGWISSCJWAIJ-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)7-8-15(16)20-17(21)12-5-4-6-13(19)9-12/h4-11H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C(C)ON1C2=C(C=CC(=C2)[N+](=O)[O-])N=C1C3=CC(=CC=C3)Cl
• PubChem CID: 2766852
• Peso molecular: 389.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles Nitroaromatic compounds Chlorobenzenes Aryl chlorides N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Organic oxoazanium compounds Azacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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: 389.800 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 389.078 Da
• Monoisotopic Mass: 389.078 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 546.000
• 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