A1IXH
Summary
| Name: | (2~{R})-2-[[3-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic acid |
| Formula: | C29 H28 F3 N O5 |
| Formal charge: | 0 |
| Formula weight: | 527.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[3-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+/t28-/m1/s1 |
| InChIKey | InChI | 1.06 | PTGUEPRQUFAZLN-UWSNOUECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(cccc1c2ccc3OCCOc3c2)/C=C/c4cc(CN[C@](C)(CO)C(O)=O)ccc4C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1c(cccc1c2ccc3OCCOc3c2)C=Cc4cc(CN[C](C)(CO)C(O)=O)ccc4C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1c2ccc3c(c2)OCCO3)/C=C/c4cc(ccc4C(F)(F)F)CN[C@](C)(CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1c2ccc3c(c2)OCCO3)C=Cc4cc(ccc4C(F)(F)F)CNC(C)(CO)C(=O)O |
