X5R
methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
| Created: | 2022-10-31 |
| Last modified: | 2023-05-10 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 35 |
| Chiral Atom Count | 0 |
| Bond Count | 36 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate |
| Systematic Name (OpenEye OEToolkits) | methyl (~{E})-3-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]prop-2-enoate |
| Formula | C15 H12 F2 N2 O4 |
| Molecular Weight | 322.264 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=C\c2cc(F)c(O)c(F)c2)\N=C(/C=C/C(=O)OC)N1C |
| SMILES | CACTVS | 3.385 | COC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)OC |
| Canonical SMILES | CACTVS | 3.385 | COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7- |
| InChIKey | InChI | 1.06 | LXQQJPJEYBZZSO-ZDVGJPJSSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 71240545 |
