for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CCOC1=C(C(=CC(=C1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OCC4=CC=CC=C4)C)Br)O |
|---|---|
| IUPAC Name | benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate |
| InChIKey | IZMCAKRLTWYODX-UHFFFAOYSA-N |
| INCHI | 1S/C28H30BrNO5/c1-5-34-22-12-18(11-19(29)26(22)32)24-23(27(33)35-15-17-9-7-6-8-10-17)16(2)30-20-13-28(3,4)14-21(31)25(20)24/h6-12,24,30,32H,5,13-15H2,1-4H3 |
| Molecular Weight | 540.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Phenylquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylquinolines |
| Alternative Parents | Benzyloxycarbonyls Phenoxy compounds Phenol ethers O-bromophenols Alkyl aryl ethers Bromobenzenes Cyclohexenones Dihydropyridines Aryl bromides Vinylogous amides Enoate esters Amino acids and derivatives Dialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Enamines Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylquinoline - Benzyloxycarbonyl - Phenoxy compound - 2-halophenol - 2-bromophenol - Phenol ether - Alkyl aryl ether - Cyclohexenone - Bromobenzene - Dihydropyridine - Halobenzene - Phenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Ketone - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Enamine - Secondary aliphatic amine - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 540.400 g/mol |
|---|---|
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 539.131 Da |
| Monoisotopic Mass | 539.131 Da |
| Topological Polar Surface Area | 84.900 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 888.000 |
| 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 |
