| Canonical Smiles | C1=CC=C(C=C1)OC2=CC=C(C=C2)NCCC(=O)C3=CC(=C(C=C3)Cl)Cl |
|---|---|
| IUPAC Name | 1-(3,4-dichlorophenyl)-3-(4-phenoxyanilino)propan-1-one |
| InChIKey | BMUZEHITTRVDTE-UHFFFAOYSA-N |
| INCHI | 1S/C21H17Cl2NO2/c22-19-11-6-15(14-20(19)23)21(25)12-13-24-16-7-9-18(10-8-16)26-17-4-2-1-3-5-17/h1-11,14,24H,12-13H2 |
| Isomeric SMILES | C1=CC=C(C=C1)OC2=CC=C(C=C2)NCCC(=O)C3=CC(=C(C=C3)Cl)Cl |
| PubChem CID | 4158798 |
| Molecular Weight | 386.28 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | Alkyl-phenylketones Diarylethers Phenylalkylamines Phenoxy compounds Phenol ethers Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Secondary alkylarylamines Beta-amino ketones Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Alkyl-phenylketone - Diaryl ether - Phenylketone - Benzoyl - 1,2-dichlorobenzene - Phenol ether - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Phenoxy compound - Chlorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl chloride - Beta-aminoketone - Aryl halide - Ketone - Secondary amine - Ether - Organic oxygen compound - Organonitrogen compound - Amine - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
| External Descriptors | Not available |
| Molecular Weight | 386.300 g/mol |
|---|---|
| XLogP3 | 6.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Exact Mass | 385.064 Da |
| Monoisotopic Mass | 385.064 Da |
| Topological Polar Surface Area | 38.300 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 434.000 |
| 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 |
