Cdiba - ≥99% , CAS No.479422-22-5

CAS: 479422-22-5 Cat. No.: C970491 PubChem CID: 11271909

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

仕様と純度

≥99%

保管条件

Room temperature

純度

≥99%

名前と識別子

• カノニカル・スマイル: CC1=C(C2=C(N1C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC(=C2)Cl)CCOC5=CC=C(C=C5)C(=O)O
• IUPAC Name: 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
• InChIKey: WCJGWNYPOLQBKZ-UHFFFAOYSA-N
• INCHI: 1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-20-25(32)14-17-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
• 異性体SMILES: CC1=C(C2=C(N1C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC(=C2)Cl)CCOC5=CC=C(C=C5)C(=O)O
• PubChem CID: 11271909

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 3-alkylindoles N-alkylindoles Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Substituted pyrroles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - N-alkylindole - 3-alkylindole - Benzoic acid or derivatives - Benzoic acid - Indole - Indole or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 496.000 g/mol
• XLogP3: 7.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 495.16 Da
• Monoisotopic Mass: 495.16 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 680.000
• 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