TH9
Summary
| Name: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid |
| Synonyms: | BPH-1063 |
| Formula: | C19 H27 N O5 |
| Formal charge: | 0 |
| Formula weight: | 349.421 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 1.7.2 | (Z)-4-[3-(3-hexoxyphenyl)propylamino]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(\O)=C\C(=O)NCCCc1cc(OCCCCCC)ccc1 |
| InChI | InChI | 1.03 | InChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14- |
| InChIKey | InChI | 1.03 | LTXZSLKTHFHDTP-VKAVYKQESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCOc1cccc(CCCNC(=O)\C=C(/O)C(O)=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCOc1cccc(CCCNC(=O)C=C(O)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCCOc1cccc(c1)CCCNC(=O)/C=C(/C(=O)O)\O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCOc1cccc(c1)CCCNC(=O)C=C(C(=O)O)O |
