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