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22J

Summary
Name:(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
Formula:C12 H8 F2 O4
Formal charge:0
Formula weight:254.186 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
OpenEye OEToolkits1.7.6(E,5R)-5-fluoranyl-6-(2-fluorophenyl)-2,6-bis(oxidanylidene)hex-3-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1ccccc1F)C(F)\C=C\C(=O)C(=O)O
InChIInChI1.03InChI=1S/C12H8F2O4/c13-8-4-2-1-3-7(8)11(16)9(14)5-6-10(15)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1
InChIKeyInChI1.03YTBJKOAMJGQNPQ-VUHVRTRXSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C(=O)\C=C\[C@@H](F)C(=O)c1ccccc1F
SMILESCACTVS3.385OC(=O)C(=O)C=C[CH](F)C(=O)c1ccccc1F
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(c(c1)C(=O)[C@@H](/C=C/C(=O)C(=O)O)F)F
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)C(=O)C(C=CC(=O)C(=O)O)F)F

225158

数据于2024-09-18公开中

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