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概要配置情報関連するPDBエントリー

I2Q

概要
表記:3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
別名:3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
組成式:C24 H18 F3 N O2
電荷:0
化学式量:409.4 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.73-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-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
InChIInChI1.06InChI=1S/C24H18F3NO2/c1-15-22(28-21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyInChI1.06AYYGEPUZBKGCLO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILESCACTVS3.385CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=C(Nc2ccccc2C1=O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC1=C(Nc2ccccc2C1=O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

224931

件を2024-09-11に公開中

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