3,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzamide , CAS No.983575

CAS: 983575 Cat. No.: D1251621 Molecular Weight: 384.2

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCNC(=O)C2=C(C=CC(=C2OC)Cl)Cl)OC
• IUPAC Name: 3,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzamide
• InChIKey: ICNSFDORLFLAQC-UHFFFAOYSA-N
• INCHI: 1S/C18H19Cl2NO4/c1-23-14-7-4-11(10-15(14)24-2)8-9-21-18(22)16-12(19)5-6-13(20)17(16)25-3/h4-7,10H,8-9H2,1-3H3,(H,21,22)
• Molecular Weight: 384.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzamides Phenoxy compounds Anisoles Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - 1,4-dichlorobenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organochloride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 384.200 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 383.069 Da
• Monoisotopic Mass: 383.069 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 426.000
• 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