2-(3,5-Dimethoxybenzoyl)oxazole , CAS No.898784-40-2

CAS: 898784-40-2 Cat. No.: D982369 Peso molecular: 233.223 PubChem CID: 24723686

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1)C(=O)C2=NC=CO2)OC
• IUPAC Name: (3,5-dimethoxyphenyl)-(1,3-oxazol-2-yl)methanone
• InChIKey: HFSSAIKTKAACQL-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO4/c1-15-9-5-8(6-10(7-9)16-2)11(14)12-13-3-4-17-12/h3-7H,1-2H3
• Isómeros SMILES: COC1=CC(=CC(=C1)C(=O)C2=NC=CO2)OC
• PubChem CID: 24723686
• Peso molecular: 233.223

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Dimethoxybenzene - M-dimethoxybenzene - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Ether - Oxacycle - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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: 233.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 233.069 Da
• Monoisotopic Mass: 233.069 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 259.000
• 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