WAY-344282 - 10mM in DMSO , CAS No.242133-74-0

CAS: 242133-74-0 Cat. No.: W422808 Molecular Weight: 386.40 PubChem CID: 987900

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

antimicrobial activities

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 4.601
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4
• IUPAC Name: 7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-phenylchromen-2-one
• InChIKey: MWZVXDCUDZWDIQ-UHFFFAOYSA-N
• INCHI: 1S/C24H18O5/c1-27-18-9-7-17(8-10-18)22(25)15-28-19-11-12-20-21(16-5-3-2-4-6-16)14-24(26)29-23(20)13-19/h2-14H,15H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4
• PubChem CID: 987900
• Molecular Weight: 386.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Alkyl-phenylketones Coumarins and derivatives 1-benzopyrans Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Alkyl-phenylketone - Coumarin - Benzopyran - 1-benzopyran - Phenylketone - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Benzoyl - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 386.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 386.115 Da
• Monoisotopic Mass: 386.115 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 613.000
• 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