≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
PROTAC ERRα ligand 2 is an estrogen-related receptor α ( ERRα ) inverse agonist with an IC 50 of 5.67 nM. PROTAC ERRα ligand 2 (IC 50 =5.67 nM) displays a ~11-fold improved potency than XCT790 (IC 50 =61.3 nM).
Form:Solid
| Canonical Smiles | COC1=C(C=CC(=C1)C=C(C#N)C(=O)O)OCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F |
|---|---|
| IUPAC Name | (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid |
| InChIKey | JRWKJGIKIBTXMV-AWNIVKPZSA-N |
| INCHI | 1S/C20H13F6NO4/c1-30-17-7-11(6-13(9-27)18(28)29)2-5-16(17)31-10-12-3-4-14(19(21,22)23)8-15(12)20(24,25)26/h2-8H,10H2,1H3,(H,28,29)/b13-6+ |
| Isomeric SMILES | COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)O)OCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F |
| PubChem CID | 139291005 |
| Molecular Weight | 445.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Hydroxycinnamic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumaric acids and derivatives |
| Alternative Parents | Cinnamic acids Trifluoromethylbenzenes Phenoxy compounds Methoxybenzenes Anisoles Halogenated fatty acids Branched fatty acids Alkyl aryl ethers Unsaturated fatty acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Coumaric acid or derivatives - Cinnamic acid - Trifluoromethylbenzene - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Halogenated fatty acid - Branched fatty acid - Alkyl aryl ether - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Solubility | DMSO : 62.5 mg/mL (140.35 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 445.300 g/mol |
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 6 |
| Exact Mass | 445.075 Da |
| Monoisotopic Mass | 445.075 Da |
| Topological Polar Surface Area | 79.600 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 711.000 |
| 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 |
