Cyflumetofen - ≥95% , CAS No.400882-07-7

CAS: 400882-07-7 Cat. No.: C726049 Molecular Weight: 447.45 EC Number: 642-974-5

GRADE & PURITY ≥95%

Synonyms

2-Methoxyethyl (RS)-2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-(α,α,α-trifluoro-o-tolyl)propionate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Methoxyethyl (RS)-2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-(α, α, α-trifluoro-o-tolyl)propionate

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528768938
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(C#N)(C(=O)C2=CC=CC=C2C(F)(F)F)C(=O)OCCOC
• IUPAC Name: 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
• InChIKey: AWSZRJQNBMEZOI-UHFFFAOYSA-N
• INCHI: 1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(C#N)(C(=O)C2=CC=CC=C2C(F)(F)F)C(=O)OCCOC
• Molecular Weight: 447.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Trifluoromethylbenzenes Phenylpropanes Aryl alkyl ketones Benzoyl derivatives Beta-keto acids and derivatives Fatty acid esters Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Dialkyl ethers Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Trifluoromethylbenzene - Phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Aryl ketone - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Keto acid - Fatty acyl - Benzenoid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Dialkyl ether - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organohalogen compound - Alkyl fluoride - Organofluoride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Acaricides

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

Associated Targets(non-human)

Tetranychus urticae (2600 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tetranychus kanzawai (8 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Molecular Weight: 447.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 447.166 Da
• Monoisotopic Mass: 447.166 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 713.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yumei Yan, Zhili Liu, Wenfeng Zhou, Haixiang Gao, Runhua Lu.  (2023)  Construction of multiple modes using gold nanoparticles as probes for the rapid detection of fenpyroximate.  Analytical Methods,  15  (13): (1713-1721).  [PMID:36938594] [10.1039/D3AY00139C]