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 | CC1=CC(=NO1)N2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CC=C(C=C4)C(=O)OC |
|---|---|
| IUPAC Name | methyl 4-[3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-2-yl]benzoate |
| InChIKey | SGVZWLNOKIVUQJ-UHFFFAOYSA-N |
| INCHI | 1S/C21H16N2O7/c1-11-10-15(22-30-11)23-17(12-5-7-13(8-6-12)21(27)28-2)16(19(25)20(23)26)18(24)14-4-3-9-29-14/h3-10,17,25H,1-2H3 |
| Molecular Weight | 408.400 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolines |
| Subclass | Phenylpyrrolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolines |
| Alternative Parents | Benzoic acid esters Pyrroline carboxylic acids and derivatives Aryl ketones Benzoyl derivatives Imidolactams Vinylogous acids Tertiary carboxylic acid amides Pyrroles Methyl esters Isoxazoles Furans Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Enols Organic oxides Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-phenylpyrroline - Benzoate ester - Benzoic acid or derivatives - Pyrroline carboxylic acid or derivatives - Aryl ketone - Benzoyl - Imidolactam - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Methyl ester - Tertiary carboxylic acid amide - Isoxazole - Pyrrole - Azole - Furan - Heteroaromatic compound - Carboxamide group - Ketone - Carboxylic acid ester - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Enol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 408.400 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 408.096 Da |
| Monoisotopic Mass | 408.096 Da |
| Topological Polar Surface Area | 123.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 744.000 |
| 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 |
![methyl 4-[(3E)-3-[furan-2-yl(hydroxy)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate , CAS No.618872-07-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)