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3-(5-Chloro-2-Phenoxyphenyl)-1-Methylpyrrolidine-2，4-Dione - ≥98%, high purity , CAS No.1162120-35-5
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylethers
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylethers
Alternative Parents
Phenylpyrrolidines Diarylethers Phenoxy compounds Phenol ethers Chlorobenzenes 1,3-dicarbonyl compounds Pyrrolidine-3-ones Pyrrolidine-2-ones Aryl chlorides N-alkylpyrrolidines Tertiary carboxylic acid amides Pyrroles Tertiary amines Amino acids and derivatives Cyclic ketones Lactams Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diphenylether - Diaryl ether - 3-phenylpyrrolidine - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - 1,3-dicarbonyl compound - 3-pyrrolidone - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Pyrrolidine - Carboxamide group - Ketone - Lactam - Cyclic ketone - Amino acid or derivatives - Tertiary amine - Organoheterocyclic compound - Ether - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Amine - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic 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
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3-(5-chloro-2-phenoxyphenyl)-1-methylpyrrolidine-2,4-dione
INCHI
InChI=1S/C17H14ClNO3/c1-19-10-14(20)16(17(19)21)13-9-11(18)7-8-15(13)22-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
InChIKey
LAXTYFZLKJOGDP-UHFFFAOYSA-N
Smiles
CN1CC(=O)C(C1=O)C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3
Isomeric SMILES
CN1CC(=O)C(C1=O)C2=C(C=CC(=C2)Cl)OC3=CC=CC=C3
PubChem CID
57826927
Molecular Weight
315.75
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
315.700 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
315.066 Da
Monoisotopic Mass
315.066 Da
Topological Polar Surface Area
46.600 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
436.000
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
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