6-chloro-4-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-7-methyl-2H-chromen-2-one , CAS No.771513-99-6

CAS: 771513-99-6 Cat. No.: C1230164 Molecular Weight: 398.9

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1Cl)C(=CC(=O)O2)CN3CCN(CC3)C4=CC=C(C=C4)OC
• IUPAC Name: 6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
• InChIKey: FEOYVMOLAFOWGD-UHFFFAOYSA-N
• INCHI: 1S/C22H23ClN2O3/c1-15-11-21-19(13-20(15)23)16(12-22(26)28-21)14-24-7-9-25(10-8-24)17-3-5-18(27-2)6-4-17/h3-6,11-13H,7-10,14H2,1-2H3
• Molecular Weight: 398.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Coumarins and derivatives 1-benzopyrans Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Pyranones and derivatives Alkyl aryl ethers Aralkylamines N-alkylpiperazines Aryl chlorides Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Azacyclic compounds Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Coumarin - 1-benzopyran - Benzopyran - Aminophenyl ether - Methoxyaniline - Tertiary aliphatic/aromatic amine - Anisole - Methoxybenzene - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - Pyranone - Aryl halide - Benzenoid - Pyran - Aryl chloride - Monocyclic benzene moiety - Heteroaromatic compound - Lactone - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Oxacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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: 398.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 398.14 Da
• Monoisotopic Mass: 398.14 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 582.000
• 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