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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 | CN1C(=O)N(C(O1)CC(=O)NC2=CC=C(C=C2)OC)C3=CC=C(C=C3)Cl |
|---|---|
| IUPAC Name | 2-[4-(4-chlorophenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide |
| InChIKey | BLEFTUHDMXNCMA-UHFFFAOYSA-N |
| INCHI | 1S/C18H18ClN3O4/c1-21-18(24)22(14-7-3-12(19)4-8-14)17(26-21)11-16(23)20-13-5-9-15(25-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,20,23) |
| Isomeric SMILES | CN1C(=O)N(C(O1)CC(=O)NC2=CC=C(C=C2)OC)C3=CC=C(C=C3)Cl |
| PubChem CID | 3426865 |
| Molecular Weight | 375.81 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives |
| Direct Parent | Beta amino acids and derivatives |
| Alternative Parents | Anilides Methoxyanilines Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Aryl chlorides Oxadiazolidines Secondary carboxylic acid amides Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Beta amino acid or derivatives - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Methoxybenzene - N-arylamide - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,2,4-oxadiazolidine - Secondary carboxylic acid amide - Carboxamide group - Carbonic acid derivative - Oxacycle - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 375.800 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 375.099 Da |
| Monoisotopic Mass | 375.099 Da |
| Topological Polar Surface Area | 71.100 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 505.000 |
| 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 |
![2-[4-(4-chlorophenyl)-2-methyl-3-oxo-1,2,4-oxadiazolan-5-yl]-N-(4-methoxyphenyl)acetamide , CAS No.477888-23-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)