N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide , CAS No.304888-25-3

CAS: 304888-25-3 Cat. No.: N1004950 Peso molecular: 349.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1NC(=O)C2COC3=CC=CC=C3O2)OC)Cl
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• InChIKey: STENGGCBFQYSKB-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClNO5/c1-21-14-8-11(15(22-2)7-10(14)18)19-17(20)16-9-23-12-5-3-4-6-13(12)24-16/h3-8,16H,9H2,1-2H3,(H,19,20)
• Peso molecular: 349.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzo-1,4-dioxanes Anilides Methoxyanilines N-arylamides Anisoles Phenoxy compounds Alkyl aryl ethers Chlorobenzenes Aryl chlorides Para dioxins Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - P-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Anilide - Phenoxy compound - Anisole - N-arylamide - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Para-dioxin - Carboxamide group - Secondary carboxylic acid amide - Ether - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 349.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 349.072 Da
• Monoisotopic Mass: 349.072 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 437.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1