4-((4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methyl)-5,7-dimethyl-2H-chromen-2-one , CAS No.877788-97-1

CAS: 877788-97-1 Cat. No.: B990716 Molecular Weight: 406.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C2C(=CC(=O)OC2=C1)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C
• IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
• InChIKey: VYIPKKJRXQUZKZ-UHFFFAOYSA-N
• INCHI: 1S/C24H26N2O4/c1-16-9-17(2)24-19(12-23(27)30-22(24)10-16)14-26-7-5-25(6-8-26)13-18-3-4-20-21(11-18)29-15-28-20/h3-4,9-12H,5-8,13-15H2,1-2H3
• Molecular Weight: 406.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Benzodioxoles Pyranones and derivatives N-alkylpiperazines Aralkylamines Benzenoids Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Benzodioxole - Pyranone - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Oxacycle - Acetal - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 406.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 406.189 Da
• Monoisotopic Mass: 406.189 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 660.000
• 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