1YQ
Summary
| Name: | (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile |
| Synonyms: | (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile |
| Formula: | C21 H16 Cl N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 409.822 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile |
| OpenEye OEToolkits | 1.7.6 | (E)-3-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-chloranyl-phenoxy]phenyl]prop-2-enenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)ccc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H16ClN3O4/c22-16-6-7-18(29-17-5-1-3-15(13-17)4-2-9-23)19(14-16)28-12-11-25-10-8-20(26)24-21(25)27/h1-8,10,13-14H,11-12H2,(H,24,26,27)/b4-2+ |
| InChIKey | InChI | 1.03 | AXHHDHSEUVTPBV-DUXPYHPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(Oc2cccc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(Oc2cccc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)/C=C/C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)Cl)C=CC#N |
