Pashanone - Moligand™,≥98% , CAS No.42438-78-8

CAS: 42438-78-8 Cat. No.: P709805 Molecular Weight: 300.31

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O)OC
• IUPAC Name: (E)-1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
• InChIKey: KVDNSLPRNTZIKF-CMDGGOBGSA-N
• INCHI: 1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+
• Isomeric SMILES: COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O)OC
• Alternate CAS: 42438-78-8
• NSC Number: 255995
• Molecular Weight: 300.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Methoxyphenols Dimethoxybenzenes 4-alkoxyphenols Styrenes Resorcinols Phenoxy compounds Anisoles Aryl ketones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Acryloyl compounds Enones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Methoxyphenol - Dimethoxybenzene - O-dimethoxybenzene - 4-alkoxyphenol - Methoxybenzene - Anisole - Benzoyl - Aryl ketone - Phenoxy compound - Styrene - Resorcinol - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
• External Descriptors: Chalcones and dihydrochalcones

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: 300.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 300.1 Da
• Monoisotopic Mass: 300.1 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 389.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1