1,3-dichloro-5-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}benzene - ≥98% , CAS No.688348-33-6

CAS: 688348-33-6 Cat. No.: D346990 Molecular Weight: 317.13

GRADE & PURITY ≥98%

Synonyms

CAY 10465 | CAY10465 | CAY10465 Exclusive | 1,3-dichloro-5-[(1E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-benzene | (E)-1,3-dichloro-5-(4-(trifluoromethyl)styryl)benzene

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

product description：

CAY 10465 is an analog of resveratrol which acts as a selective and potent aryl hydrocarbon (AH) receptor agonist. It is inactive as a ligand for the estrogen receptor, even at 100 μM.

Specifications

Synonyms

CAY 10465 | CAY10465 | CAY10465 Exclusive | 1, 3-dichloro-5-[(1E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-benzene | (E)-1, 3-dichloro-5-(4-(trifluoromethyl)styryl)benzene

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504766428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766428
• Canonical Smiles: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)Cl)Cl)C(F)(F)F
• IUPAC Name: 1,3-dichloro-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
• InChIKey: ISPYNXGXZRLLHM-OWOJBTEDSA-N
• INCHI: 1S/C15H9Cl2F3/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18,19)20/h1-9H/b2-1+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)Cl)Cl)C(F)(F)F
• Molecular Weight: 317.13
• Reaxy-Rn: 33636486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33636486&ln=

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: Trifluoromethylbenzenes Styrenes Dichlorobenzenes Aryl chlorides Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Trifluoromethylbenzene - 1,3-dichlorobenzene - Styrene - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organofluoride - 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: 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

MCF7 (126967 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 317.100 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 316.003 Da
• Monoisotopic Mass: 316.003 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 323.000
• 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