3-[5-(Phenoxymethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde , CAS No.1119450-79-1

CAS: 1119450-79-1 Cat. No.: P1005724 Peso molecular: 280.29 PubChem CID: 25219242

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC=CC(=C3)C=O
• IUPAC Name: 3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• InChIKey: LYGAWYUALHLDSK-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O3/c19-10-12-5-4-6-13(9-12)16-17-15(21-18-16)11-20-14-7-2-1-3-8-14/h1-10H,11H2
• Isómeros SMILES: C1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC=CC(=C3)C=O
• PubChem CID: 25219242
• Peso molecular: 280.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzaldehyde - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Azacycle - Ether - Aldehyde - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole 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

Propiedades químicas y físicas

• Peso molecular: 280.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 280.085 Da
• Monoisotopic Mass: 280.085 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 333.000
• 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