4H-1-Benzopyran-4-one, 2-[4-(diethylamino)phenyl]-3-hydroxy- , CAS No.146680-78-6

CAS: 146680-78-6 Cat. No.: H1266343 Molecular Weight: 309.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
• IUPAC Name: 2-[4-(diethylamino)phenyl]-3-hydroxychromen-4-one
• InChIKey: NTRKEYLXTPNPIY-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO3/c1-3-20(4-2)14-11-9-13(10-12-14)19-18(22)17(21)15-7-5-6-8-16(15)23-19/h5-12,22H,3-4H2,1-2H3
• Molecular Weight: 309.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonols
• Alternative Parents: 3-hydroxyflavonoids Chromones Dialkylarylamines Aniline and substituted anilines Pyranones and derivatives Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-hydroxyflavone - 3-hydroxyflavonoid - Hydroxyflavonoid - Chromone - Benzopyran - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary amine - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
• 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: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 309.136 Da
• Monoisotopic Mass: 309.136 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 461.000
• 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