NW2
Summary
| Name: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid |
| Formula: | C27 H29 N O5 |
| Formal charge: | 0 |
| Formula weight: | 447.523 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | KXSZMPGKDDBJRE-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[C@@H](N)c4c3)C(C)C |
| SMILES | CACTVS | 3.385 | COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[CH](N)c4c3)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(cc(c1)c2ccc3c(c2)[C@@H](CO3)N)CCOc4c(cccc4OC)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(cc(c1)c2ccc3c(c2)C(CO3)N)CCOc4c(cccc4OC)C(=O)O |
