2-(1,3,4-Oxadiazol-2-yl)phenyl 3-methylbenzenecarboxylate , CAS No.240115-76-8

CAS: 240115-76-8 Cat. No.: O965588 Peso molecular: 280.280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)C(=O)OC2=CC=CC=C2C3=NN=CO3
• IUPAC Name: [2-(1,3,4-oxadiazol-2-yl)phenyl] 3-methylbenzoate
• InChIKey: GURSVDQDQNTJQC-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O3/c1-11-5-4-6-12(9-11)16(19)21-14-8-3-2-7-13(14)15-18-17-10-20-15/h2-10H,1H3
• Peso molecular: 280.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Toluenes 1,3,4-oxadiazoles Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• 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: 363.000
• 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