≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC1=CN(C=N1)C2=C(C=C(C=C2)C=C(CCCCl)C(=O)OC(C)(C)C)OC |
|---|---|
| IUPAC Name | tert-butyl (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate |
| InChIKey | JNFDBCRFDCPLDW-GZTJUZNOSA-N |
| INCHI | 1S/C21H27ClN2O3/c1-15-13-24(14-23-15)18-9-8-16(12-19(18)26-5)11-17(7-6-10-22)20(25)27-21(2,3)4/h8-9,11-14H,6-7,10H2,1-5H3/b17-11+ |
| Isomeric SMILES | CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C(\CCCCl)/C(=O)OC(C)(C)C)OC |
| PubChem CID | 66961128 |
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 acid esters Phenylimidazoles Methoxyanilines Anisoles Phenoxy compounds Imidazolyl carboxylic acids and derivatives Methoxybenzenes Alkyl aryl ethers Fatty acid esters N-substituted imidazoles Heteroaromatic compounds Enoate esters Azacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Alkyl chlorides Carbonyl compounds Organic oxides Organochlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Coumaric acid or derivatives - Cinnamic acid ester - 1-phenylimidazole - Methoxyaniline - Phenoxy compound - Anisole - Imidazolyl carboxylic acid derivative - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fatty acid ester - N-substituted imidazole - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Heteroaromatic compound - Imidazole - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Azole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl halide - Alkyl chloride - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Aromatic heteromonocyclic 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 |
| Molecular Weight | 390.900 g/mol |
|---|---|
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Exact Mass | 390.171 Da |
| Monoisotopic Mass | 390.171 Da |
| Topological Polar Surface Area | 53.400 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 518.000 |
| 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 |
