ethyl 2-{[6-chloro-2-(4-methoxyphenyl)-1H-1,3-benzimidazol-1-yl]oxy}acetate , CAS No.338978-97-5

CAS: 338978-97-5 Cat. No.: E969922 Molecular Weight: 360.8 PubChem CID: 3845728

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CON1C2=C(C=CC(=C2)Cl)N=C1C3=CC=C(C=C3)OC
• IUPAC Name: ethyl 2-[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]oxyacetate
• InChIKey: XMSOHCLQYLJLCS-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClN2O4/c1-3-24-17(22)11-25-21-16-10-13(19)6-9-15(16)20-18(21)12-4-7-14(23-2)8-5-12/h4-10H,3,11H2,1-2H3
• Isomeric SMILES: CCOC(=O)CON1C2=C(C=CC(=C2)Cl)N=C1C3=CC=C(C=C3)OC
• PubChem CID: 3845728
• Molecular Weight: 360.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aryl chlorides N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - N-substituted imidazole - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 360.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 360.088 Da
• Monoisotopic Mass: 360.088 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 445.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1