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 | COC1=CC=C(C=C1)C2CC(=NN2C(=O)CCC(=O)O)C3=C(C4=C(C=CC(=C4)Br)NC3=O)C5=CC=CC=C5 |
|---|---|
| IUPAC Name | 4-[5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid |
| InChIKey | PWTQWFZEEBTPPO-UHFFFAOYSA-N |
| INCHI | 1S/C29H24BrN3O5/c1-38-20-10-7-17(8-11-20)24-16-23(32-33(24)25(34)13-14-26(35)36)28-27(18-5-3-2-4-6-18)21-15-19(30)9-12-22(21)31-29(28)37/h2-12,15,24H,13-14,16H2,1H3,(H,31,37)(H,35,36) |
| Molecular Weight | 574.400 |
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 | Phenylpyridines Hydroquinolones Haloquinolines Hydroquinolines Phenoxy compounds Methoxybenzenes Anisoles Pyridinones Alkyl aryl ethers Aryl bromides Pyrazolines Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylquinoline - 4-phenylpyridine - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Pyridinone - Alkyl aryl ether - Benzenoid - Pyridine - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Pyrazoline - Lactam - Azacycle - 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 - Organobromide - Organohalogen compound - Carbonyl group - 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 | 574.400 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 573.09 Da |
| Monoisotopic Mass | 573.09 Da |
| Topological Polar Surface Area | 108.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 983.000 |
| 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 |
