6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone , CAS No.117596-92-6

CAS: 117596-92-6 Cat. No.: D996189 Molecular Weight: 340.400

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC)OC
• IUPAC Name: 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
• InChIKey: WYSWREVQEJRZIQ-UHFFFAOYSA-N
• INCHI: 1S/C20H20O5/c1-22-14-7-4-13(5-8-14)6-9-15-10-17(21)16-11-19(23-2)20(24-3)12-18(16)25-15/h4-5,7-8,10-12H,6,9H2,1-3H3
• Molecular Weight: 340.400

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: Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Ether - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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: 340.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 340.131 Da
• Monoisotopic Mass: 340.131 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 480.000
• 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