5-Chloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)indolin-2-one , CAS No.442639-80-7

CAS: 442639-80-7 Cat. No.: C1298000 Molecular Weight: 331.7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3)Cl)NC2=O)O
• IUPAC Name: 5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
• InChIKey: KOKJYSFCUDPACI-UHFFFAOYSA-N
• INCHI: 1S/C17H14ClNO4/c1-23-12-5-2-10(3-6-12)15(20)9-17(22)13-8-11(18)4-7-14(13)19-16(17)21/h2-8,22H,9H2,1H3,(H,19,21)
• Molecular Weight: 331.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Indolines Phenoxy compounds Anisoles Aryl alkyl ketones Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Aryl chlorides Beta-hydroxy ketones Tertiary alcohols Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Indole or derivatives - Dihydroindole - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Beta-hydroxy ketone - Benzenoid - Tertiary alcohol - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Alcohol - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 331.700 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 331.061 Da
• Monoisotopic Mass: 331.061 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 477.000
• 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