| SpectraBase Spectrum ID |
JE3UF3MqYYl |
| Name |
3-methyl-4-(4-chlorobenzyl)-4-(2-butyl-2,3-butadienyl)-1-phenylpyrazoline-5-one |
| Appearance |
liquid |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C25H27ClN2O |
| InChI |
InChI=1S/C25H27ClN2O/c1-4-6-10-20(5-2)17-25(18-21-13-15-22(26)16-14-21)19(3)27-28(24(25)29)23-11-8-7-9-12-23/h7-9,11-16H,2,4,6,10,17-18H2,1,3H3 |
| InChIKey |
GHUHZEHCQZMWKT-UHFFFAOYSA-N |
| Ionization Type |
EI |
| Molecular Weight |
406.957 g/mol |
| Optical Rotation |
[a]D20 = -27.9 (c = 0.990, CHCl3) |
| Reported Formula |
C25H27(35)ClN2O |
| SMILES |
C=1(C(C(N(N1)c1ccccc1)=O)(Cc1ccc(cc1)Cl)CC(=C=C)CCCC)C |
| SPLASH |
splash10-056r-0900400000-7cd6ef1db6795eb078b8 |
| Sample Comments |
95.1% ee |
| Source of Spectrum |
WO2021012949A1 |
| Wiley ID |
1879979 |
