6-Ethyl-4-phenylchroman-2-one - ≥97% , CAS No.405277-43-2

CAS: 405277-43-2 Cat. No.: E1326083 PubChem CID: 4229909

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCC1=CC2=C(C=C1)OC(=O)CC2C3=CC=CC=C3

IUPAC Name

6-ethyl-4-phenyl-3,4-dihydrochromen-2-one

InChIKey

AFMJVGHAHFCJIN-UHFFFAOYSA-N

INCHI

1S/C17H16O2/c1-2-12-8-9-16-15(10-12)14(11-17(18)19-16)13-6-4-3-5-7-13/h3-10,14H,2,11H2,1H3

Isomere SMILES

CCC1=CC2=C(C=C1)OC(=O)CC2C3=CC=CC=C3

PubChem CID

4229909

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Neoflavonoids
      • Subclass Neoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Neoflavonoids
• Subclass: Neoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavans
• Alternative Parents: 3,4-dihydrocoumarins 1-benzopyrans Benzene and substituted derivatives Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Neoflavan - 3,4-dihydrocoumarin - Chromane - Benzopyran - 1-benzopyran - Monocyclic benzene moiety - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 252.310 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.115 Da
• Monoisotopic Mass: 252.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1