1YR
Summary
| Name: | (2E)-3-(3-bromo-5-{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 H15 Br Cl N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 488.719 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(3-bromo-5-{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]-5-bromanyl-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)cc(Br)c3 |
| InChI | InChI | 1.03 | InChI=1S/C21H15BrClN3O4/c22-15-10-14(2-1-6-24)11-17(12-15)30-18-4-3-16(23)13-19(18)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+ |
| InChIKey | InChI | 1.03 | CDXBVRNWNVMMGU-OWOJBTEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(Oc2cc(Br)cc(/C=C/C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(Oc2cc(Br)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)/C=C/C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)C=CC#N |
