3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-((4-methylpiperazin-1-yl)methyl)-4H-chromen-4-one , CAS No.844835-75-2

CAS: 844835-75-2 Cat. No.: E946992 Molecular Weight: 424.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1OC2=C(OC3=C(C2=O)C=CC(=C3CN4CCN(CC4)C)O)C
• IUPAC Name: 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
• InChIKey: HPIBSZFABLCXJB-UHFFFAOYSA-N
• INCHI: 1S/C24H28N2O5/c1-4-29-20-7-5-6-8-21(20)31-23-16(2)30-24-17(22(23)28)9-10-19(27)18(24)15-26-13-11-25(3)12-14-26/h5-10,27H,4,11-15H2,1-3H3
• Molecular Weight: 424.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyranones and derivatives Phenoxides Aralkylamines N-methylpiperazines Heteroaromatic compounds Trialkylamines Azacyclic compounds Oxacyclic compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Chromone - Phenol ether - Phenoxy compound - Pyranone - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - Phenoxide - Alkyl aryl ether - Benzenoid - Piperazine - Pyran - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 424.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 424.2 Da
• Monoisotopic Mass: 424.2 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 31
• 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