3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one , CAS No.827002-89-1

CAS: 827002-89-1 Cat. No.: C1252430 Molecular Weight: 384.9

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C(=C3)C4=CC=C(C=C4)Cl)O
• IUPAC Name: 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
• InChIKey: RKMPYXMVYPFPJJ-UHFFFAOYSA-N
• INCHI: 1S/C21H21ClN2O3/c1-23-8-10-24(11-9-23)13-18-19(25)7-4-15-12-17(21(26)27-20(15)18)14-2-5-16(22)6-3-14/h2-7,12,25H,8-11,13H2,1H3
• Molecular Weight: 384.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Hydroxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Hydroxyisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyisoflavonoids
• Alternative Parents: Isoflav-3-enones 7-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Chlorobenzenes N-methylpiperazines Aryl chlorides Heteroaromatic compounds Trialkylamines Lactones Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflav-3-enone skeleton - 7-hydroxycoumarin - Hydroxycoumarin - Coumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Aralkylamine - Phenol - Pyranone - N-alkylpiperazine - N-methylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Pyran - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Amine - Organic oxygen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl 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: 384.900 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 384.124 Da
• Monoisotopic Mass: 384.124 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 568.000
• 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