| SpectraBase Spectrum ID |
CIR5jHWiOYP |
| Name |
1H-Pyrrole-3-carboxylic acid, 4-[(3,4-dimethoxybenzoyl)amino]-4,5-dihydro-2-methyl-5-oxo-4-(trifluoromethyl)-, ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
416.119520823 u |
| Formula |
C18H19F3N2O6 |
| InChI |
InChI=1S/C18H19F3N2O6/c1-5-29-15(25)13-9(2)22-16(26)17(13,18(19,20)21)23-14(24)10-6-7-11(27-3)12(8-10)28-4/h6-8H,5H2,1-4H3,(H,22,26)(H,23,24) |
| InChIKey |
HTHWJMJUVSOXKD-UHFFFAOYSA-N |
| Molecular Weight |
416.353 g/mol |
| SMILES |
C1(C(NC(=C1C(OCC)=O)C)=O)(C(F)(F)F)NC(C=1C=C(C(=CC1)OC)OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.957065 |
![1H-Pyrrole-3-carboxylic acid, 4-[(3,4-dimethoxybenzoyl)amino]-4,5-dihydro-2-methyl-5-oxo-4-(trifluoromethyl)-, ethyl ester](/api/spectrum/CIR5jHWiOYP/structure.png?h=300&w=458 "1H-Pyrrole-3-carboxylic acid, 4-[(3,4-dimethoxybenzoyl)amino]-4,5-dihydro-2-methyl-5-oxo-4-(trifluoromethyl)-, ethyl ester")
