Es-fenvalerate - analytical standard, ≥99% , CAS No.66230-04-4

CAS: 66230-04-4 Cat. No.: E109868 Formula: C₂₅H₂₂ClNO₃ Molecular Weight: 419.9 Beilstein Registry Number: 4275674 EC Number: 613-911-9

GRADE & PURITY Analytical standard, ≥99%

Synonyms

(S)-Cyano(3-phenoxyphenyl)methyl (S)-2-(4-chlorophenyl)-3-methylbutanoate | A alpha | CY15763700 | A835377 | Asana | Fenvalerate alpha | S 5602 A alpha | (S-(R*,R*))-Cyano(3-phenoxyphenyl)methyl 4-chloro-2-(1-methylethyl)benzeneacetate | OMS 3023 | Esfenv

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-Cyano(3-phenoxyphenyl)methyl (S)-2-(4-chlorophenyl)-3-methylbutanoate | A alpha | CY15763700 | A835377 | Asana | Fenvalerate alpha | S 5602 A alpha | (S-(R*,R*))-Cyano(3-phenoxyphenyl)methyl 4-chloro-2-(1-methylethyl)benzeneacetate | OMS 3023 | Esfenv

Specifications & Purity

analytical standard, ≥99%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

Pubchem Sid

528776508

Canonical Smiles

CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3

IUPAC Name

[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

InChIKey

NYPJDWWKZLNGGM-RPWUZVMVSA-N

INCHI

1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1

Isomeric SMILES

CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3

RTECS

CY1576367

Molecular Weight

419.9

Beilstein

4275674

Reaxy-Rn

2025982

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2025982&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrethroids
• Alternative Parents: Diphenylethers Diarylethers Benzyloxycarbonyls Phenylpropanes Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Carbonyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pyrethroid skeleton - Diphenylether - Diaryl ether - Benzyloxycarbonyl - Phenylpropane - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.
• External Descriptors: Pyrethroid insecticides - Pyrethroid pesticides

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(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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Associated Targets(non-human)

Glycine max (342 Activities)

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Trichoplusia ni (986 Activities)

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Lipe Hormone-sensitive lipase (209 Activities)

Discover Target: Lipe

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

Helicoverpa zea (137 Activities)

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Spodoptera exigua (540 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 151-167°C
• Melt Point(°C): 59°C
• Molecular Weight: 419.900 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 419.129 Da
• Monoisotopic Mass: 419.129 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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