(2Z)-2-(4-ethylbenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one - ≥98% , CAS No.873787-93-0

CAS: 873787-93-0 Cat. No.: Z1307322 PubChem CID: 943627

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O
• IUPAC Name: (2Z)-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
• InChIKey: LJRYGGAANNKAPA-SXGWCWSVSA-N
• INCHI: 1S/C17H14O3/c1-2-11-3-5-12(6-4-11)9-16-17(19)14-8-7-13(18)10-15(14)20-16/h3-10,18H,2H2,1H3/b16-9-
• Isómeros SMILES: CCC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O
• PubChem CID: 943627

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Aurone flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Aurone flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aurone flavonoids
• Alternative Parents: Coumarans Benzofurans Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aurone - Coumaran - Benzofuran - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus).
• 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: 266.290 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 266.094 Da
• Monoisotopic Mass: 266.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 393.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1