N,N-diethyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxamide , CAS No.301682-53-1

CAS: 301682-53-1 Cat. No.: N1009764 Molecular Weight: 309.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C1=C(OC2=C1C=C(C=C2)O)C3=CC=CC=C3
• IUPAC Name: N,N-diethyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxamide
• InChIKey: JPOMYZLMLHXXPX-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO3/c1-3-20(4-2)19(22)17-15-12-14(21)10-11-16(15)23-18(17)13-8-6-5-7-9-13/h5-12,21H,3-4H2,1-2H3
• Molecular Weight: 309.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Organopnictogen compounds Organooxygen 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 - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Furan - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 309.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 309.136 Da
• Monoisotopic Mass: 309.136 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 403.000
• 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