| CAS Number | 184764-13-4 |
| Catalog Number | AG007RZY(AGN-PC-0QDL50) |
| Chemical Name | 1-[2-[(3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate |
| IUPAC Name | 1-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]ethanone |
| InChI | InChI=1S/C28H24ClNO2/c1-19(31)26-8-3-2-6-21(26)12-16-28(32)23-7-4-5-20(17-23)9-14-25-15-11-22-10-13-24(29)18-27(22)30-25/h2-11,13-15,17-18,28,32H,12,16H2,1H3/b14-9+/t28-/m0/s1 |
| InChI Key | NZSTWJFMJOWIJY-CWBDRXANSA-N |
| MDL Number | MFCD16293801 |
| Molecular Formula | C28H24ClNO3 |
| Molecular Weight | 457.9481 |
| SMILES | O[C@@H](CCc1cccc(CC(=O)O)c1)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2 |
| Synonyms | 184764-13-4,
1-[2-[(3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate,
SCHEMBL626096,
ZINC38601571,
1-{2-[(3S)-3-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-hydroxypropyl]phenyl}ethanone,
144551-23-5,
J-011841,
(alphaS)-alpha-(2-Acetylphenethyl)-3-[2-(7-chloro-2-quinolinyl)vinyl]benzenemethanol,
[S-(E)]-1-[2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]ethanone,
Ethanone,1-[2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]-,(S)- (9CI),
CID10646833,
2-[3 -[3-[2- Ethenyl]Pheny1]-3-Hydroxypropyl]phenylmethylketone,
1-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxy-propyl]phenyl]ethanone,
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| Complexity | 637 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 441.15g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 441.955g/mol |
| Monoisotopic Mass | 441.15g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 50.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.3 |
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Certificate of Analysis
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