(2Z)-2-(4-fluorobenzylidene)-6-hydroxy-7-methyl-1-benzofuran-3(2H)-one , CAS No.1092298-07-1

CAS: 1092298-07-1 Cat. No.: Z1254186 Molecular Weight: 270.259 PubChem CID: 33728634

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC2=C1OC(=CC3=CC=C(C=C3)F)C2=O)O
• IUPAC Name: (2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-methyl-1-benzofuran-3-one
• InChIKey: PYVVWPPCHFSRLB-ZSOIEALJSA-N
• INCHI: 1S/C16H11FO3/c1-9-13(18)7-6-12-15(19)14(20-16(9)12)8-10-2-4-11(17)5-3-10/h2-8,18H,1H3/b14-8-
• Isomeric SMILES: CC1=C(C=CC2=C1O/C(=C\C3=CC=C(C=C3)F)/C2=O)O
• PubChem CID: 33728634
• Molecular Weight: 270.259

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Aurone flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aurone flavonoids
• Alternative Parents: Coumarans Benzofurans Aryl ketones Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aurone - Coumaran - Benzofuran - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 270.250 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 270.069 Da
• Monoisotopic Mass: 270.069 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 412.000
• 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