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2-[(2,6-diiodo-4-{[3-(4-methoxybenzyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]benzonitrile structure
2-[(2,6-diiodo-4-{[3-(4-methoxybenzyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]benzonitrile structure

2-[(2,6-diiodo-4-{[3-(4-methoxybenzyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]benzonitrile

Iupac Name:2-bromo-1-(4-hydroxyphenyl)propan-1-one
CAS No.: 53946-87-5
Molecular Weight:230.0785
Modify Date.: 2022-04-05 13:31
1. Names and Identifiers
1.1 Name
2-[(2,6-diiodo-4-{[3-(4-methoxybenzyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]benzonitrile
1.2 Synonyms

2-((2,6-diiodo-4-((Z)-((E)-3-(4-methoxybenzyl)-4-oxo-2-(phenylimino)thiazolidin-5-ylidene)methyl)phenoxy)methyl)benzonitrile 2-[(2,6-Diiod-4-{(Z 2-[(2,6-Diiodo-4-{( 2-[(2,6-diiodo-4-{(Z)-[(2E)-3-(4-methoxybenzyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]benzonitrile 2-{2,6-Diiodo-4-[3-(4-methoxy-benzyl)-4-oxo-2-phenylimino-thiazolidin-5-ylidenemethyl]-phenoxymethyl}-benzonitrile Benzonitrile, 2-[[2 IFHIAQRIZRTQBM-JHQSJRIHSA-N

1.3 CAS No.
53946-87-5
1.4 CID
12613163
1.5 Molecular Formula
C22H19BrClF3N4O (isomer)
1.6 Inchi
InChI=1S/C9H9BrO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,11H,1H3
1.7 InChkey
QQFSREJMXIMHQJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C(=O)C1=CC=C(C=C1)O)Br
1.9 Isomers Smiles
CC(C(=O)C1=CC=C(C=C1)O)Br
2. Properties
3.1 Refractive index
1.59
3.1 Precise Quality
227.97900
3.1 PSA
37.30000
3.1 logP
2.35830
3. Computational chemical data
  • Molecular Weight: 230.0785g/mol
  • Molecular Formula: C22H19BrClF3N4O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 227.97859
  • Monoisotopic Mass: 227.97859
  • Complexity: 162
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABzASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCOgoJjKCFRKAcQAkwBEImZeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation