| SpectraBase Spectrum ID |
7l982qbjTV6 |
| Name |
Propanedioic acid, [[2-chloro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl]methyl]-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
405.097915062 u |
| Formula |
C20H20ClNO6 |
| InChI |
InChI=1S/C20H20ClNO6/c1-27-19(25)15(20(26)28-2)10-11-9-12(7-8-16(11)21)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-9,15H,3-6,10H2,1-2H3 |
| InChIKey |
UINMKNXAYIEGNU-UHFFFAOYSA-N |
| Molecular Weight |
405.834 g/mol |
| SMILES |
C1(N(C(C=2CCCCC12)=O)C1=CC=C(C(=C1)CC(C(OC)=O)C(OC)=O)Cl)=O |
| Spectrum/Structure Validation Score (Raman) |
0.959405 |
![Propanedioic acid, [[2-chloro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl]methyl]-, dimethyl ester](/api/spectrum/7l982qbjTV6/structure.png?h=300&w=458 "Propanedioic acid, [[2-chloro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl]methyl]-, dimethyl ester")
