5-methoxy-N,N-dimethyl-2-phenyl-1-benzofuran-3-carboxamide , CAS No.94004-97-4

CAS: 94004-97-4 Cat. No.: M1276943 Peso molecular: 295.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C)C(=O)C1=C(OC2=C1C=C(C=C2)OC)C3=CC=CC=C3
• IUPAC Name: 5-methoxy-N,N-dimethyl-2-phenyl-1-benzofuran-3-carboxamide
• InChIKey: CTTUDYDDUBGGSG-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO3/c1-19(2)18(20)16-14-11-13(21-3)9-10-15(14)22-17(16)12-7-5-4-6-8-12/h4-11H,1-3H3
• Peso molecular: 295.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 2-phenylbenzofurans Furan-3-carboxylic acid and derivatives Anisoles Alkyl aryl ethers Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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: 295.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 295.121 Da
• Monoisotopic Mass: 295.121 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 392.000
• 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