Eipw 103 - ≥95% , CAS No.19957-52-9

CAS: 19957-52-9 Cat. No.: E961438 分子式: C₂₆H₂₉NO 分子量: 371.51 PubChem CID: 6366646

グレード＆純度 ≥95%

Storage

Room temperature

仕様

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

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+

異性体SMILES

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

PubChem CID

6366646

分子量

371.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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