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 | C1=CC=C(C=C1)C2=NN=C(O2)NC(=O)COC(=O)CC3=COC4=C3C5=CC=CC=C5C=C4 |
|---|---|
| IUPAC Name | [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-benzo[e][1]benzofuran-1-ylacetate |
| InChIKey | KNJXREYSQNBQEX-UHFFFAOYSA-N |
| INCHI | 1S/C24H17N3O5/c28-20(25-24-27-26-23(32-24)16-7-2-1-3-8-16)14-31-21(29)12-17-13-30-19-11-10-15-6-4-5-9-18(15)22(17)19/h1-11,13H,12,14H2,(H,25,27,28) |
| Isomeric SMILES | C1=CC=C(C=C1)C2=NN=C(O2)NC(=O)COC(=O)CC3=COC4=C3C5=CC=CC=C5C=C4 |
| Alternate CAS | 877950-01-1 |
| PubChem CID | 16286907 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Naphthofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthofurans |
| Alternative Parents | Naphthalenes Benzofurans N-arylamides Benzene and substituted derivatives Heteroaromatic compounds Furans 1,3,4-oxadiazoles Secondary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Naphthofuran - Naphthalene - Benzofuran - N-arylamide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxadiazole - Furan - Azole - 1,3,4-oxadiazole - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
| External Descriptors | Not available |
| Molecular Weight | 427.400 g/mol |
|---|---|
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 427.117 Da |
| Monoisotopic Mass | 427.117 Da |
| Topological Polar Surface Area | 107.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 670.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![[(5-Phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]methyl 2-{naphtho[2,1-b]furan-1-yl}acetate - CAS No(877950-01-1) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/P/9/P978989.jpg)