9U5
概要
表記: | 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid |
組成式: | C23 H23 N O2 |
電荷: | 0 |
化学式量: | 345.434 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 | 2.0.6 | 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid |
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/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26) |
InChIKey | InChI | 1.03 | HXWVRWZLWIKKOS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O |
SMILES | CACTVS | 3.385 | CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C |