2-(2-methoxyphenyl)-4,5-diphenyl-1H-imidazole - ≥95% , CAS No.1965-19-1

CAS: 1965-19-1 Cat. No.: M1069352 EC Number: 217-810-7 PubChem CID: 74782

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: 2-(2-methoxyphenyl)-4,5-diphenyl-1H-imidazole
• InChIKey: XIOGJAPOAUEYJO-UHFFFAOYSA-N
• INCHI: 1S/C22H18N2O/c1-25-19-15-9-8-14-18(19)22-23-20(16-10-4-2-5-11-16)21(24-22)17-12-6-3-7-13-17/h2-15H,1H3,(H,23,24)
• Isomeric SMILES: COC1=CC=CC=C1C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4
• Alternate CAS: 1965-19-1
• PubChem CID: 74782

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles 2,4,5-trisubstituted imidazoles Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylimidazole - 4-phenylimidazole - 5-phenylimidazole - 2,4,5-trisubstituted-imidazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Trisubstituted imidazole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole 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

Chemical and Physical Properties

• Molecular Weight: 326.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 326.142 Da
• Monoisotopic Mass: 326.142 Da
• Topological Polar Surface Area: 37.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 403.000
• 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