| SpectraBase Spectrum ID |
6gq1vrFzFAa |
| Name |
2-Allyl-3-(4-benzyloxy-2-methoxymethoxymethylphenyl)-2H-isoquinolin-1-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
441.194008349 u |
| Formula |
C28H27NO4 |
| InChI |
InChI=1S/C28H27NO4/c1-3-15-29-27(17-22-11-7-8-12-26(22)28(29)30)25-14-13-24(16-23(25)19-32-20-31-2)33-18-21-9-5-4-6-10-21/h3-14,16-17H,1,15,18-20H2,2H3 |
| InChIKey |
CUXFDJKBKZNLIH-UHFFFAOYSA-N |
| Molecular Weight |
441.527 g/mol |
| SMILES |
C=1(N(C(=O)C=2C(C1)=CC=CC2)CC=C)C1=C(C=C(C=C1)OCC=1C=CC=CC1)COCOC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.856552 |
