N-(2-methoxy-5-methylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide , CAS No.578000-35-8

CAS: 578000-35-8 Cat. No.: N974057 Peso molecular: 317.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)OC)NC(=O)C23CCC(C2(C)C)(C(=O)O3)C
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• InChIKey: YCGJFIWFNGHVKJ-UHFFFAOYSA-N
• INCHI: 1S/C18H23NO4/c1-11-6-7-13(22-5)12(10-11)19-14(20)18-9-8-17(4,15(21)23-18)16(18,2)3/h6-7,10H,8-9H2,1-5H3,(H,19,20)
• Peso molecular: 317.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Anisoles Methoxybenzenes N-arylamides Phenoxy compounds Alkyl aryl ethers Toluenes Delta valerolactones Oxanes Gamma butyrolactones Pyrans Tetrahydrofurans Carboxylic acid esters Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Delta valerolactone - Delta_valerolactone - Alkyl aryl ether - Toluene - Gamma butyrolactone - Oxane - Pyran - Tetrahydrofuran - Carboxylic acid ester - Carboxamide group - Lactone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 317.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 317.163 Da
• Monoisotopic Mass: 317.163 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1