X5R
概要
| 表記: | 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 |
| 組成式: | C15 H12 F2 N2 O4 |
| 電荷: | 0 |
| 化学式量: | 322.264 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 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 |
| OpenEye OEToolkits | 2.0.7 | methyl (~{E})-3-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]prop-2-enoate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C1C(=C\c2cc(F)c(O)c(F)c2)\N=C(/C=C/C(=O)OC)N1C |
| 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 |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C |
| SMILES | CACTVS | 3.385 | COC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)OC |
