| SpectraBase Spectrum ID |
96AErGlePtr |
| Name |
Proline, 4-(2,5-dichlorobenzoyl)-3-(1,1-dimethylethyl)-5-phenyl-1-(phenylmethyl)-, ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
537.183749324 u |
| Formula |
C31H33Cl2NO3 |
| InChI |
InChI=1S/C31H33Cl2NO3/c1-5-37-30(36)28-26(31(2,3)4)25(29(35)23-18-22(32)16-17-24(23)33)27(21-14-10-7-11-15-21)34(28)19-20-12-8-6-9-13-20/h6-18,25-28H,5,19H2,1-4H3 |
| InChIKey |
QXJQWVHLZSQGIS-UHFFFAOYSA-N |
| Molecular Weight |
538.515 g/mol |
| SMILES |
C1(=C(C=C(C=C1)Cl)C(C1C(C(N(C1C1=CC=CC=C1)CC1=CC=CC=C1)C(=O)OCC)C(C)(C)C)=O)Cl |
| Spectrum/Structure Validation Score (Raman) |
0.979741 |
