R5Z
概要
| 表記: | 1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one |
| 別名: | 2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one |
| 組成式: | C27 H34 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 434.57 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C27H34N2O3/c1-27(2)25(28-29(26(27)30)22-13-9-4-5-10-14-22)21-15-16-23(31-3)24(19-21)32-18-17-20-11-7-6-8-12-20/h6-8,11-12,15-19,22,25,28H,4-5,9-10,13-14H2,1-3H3/b18-17+/t25-/m1/s1 |
| InChIKey | InChI | 1.03 | BLCIWONGZBCOBH-NUOQETRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1O\C=C\c2ccccc2)[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC4)C(=O)C3(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)O/C=C/c4ccccc4)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC=Cc4ccccc4)OC)C |
