Eipw 103 - ≥95% , CAS No.19957-52-9

CAS: 19957-52-9 Cat. No.: E961438 Fórmula: C₂₆H₂₉NO Peso molecular: 371.51 PubChem CID: 6366646

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCN(CC)CCOC1=CC=C(C=C1)C(=CC2=CC=CC=C2)C3=CC=CC=C3

IUPAC Name

2-[4-[(E)-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine

InChIKey

YOKPBLYAKJJMQO-YYADALCUSA-N

INCHI

1S/C26H29NO/c1-3-27(4-2)19-20-28-25-17-15-24(16-18-25)26(23-13-9-6-10-14-23)21-22-11-7-5-8-12-22/h5-18,21H,3-4,19-20H2,1-2H3/b26-21+

SMILES isoméricas

CCN(CC)CCOC1=CC=C(C=C1)/C(=C/C2=CC=CC=C2)/C3=CC=CC=C3

PubChem CID

6366646

Peso molecular

371.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Trialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Diphenylmethane - Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Propriedades químicas e físicas

• Peso molecular: 371.500 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 371.225 Da
• Monoisotopic Mass: 371.225 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 435.000
• 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