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ORE

Summary
Name:4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTHALIC ACID
Synonyms:OREGON GREEN 488 CARBOXYLATE
Formula:C21 H10 F2 O7
Formal charge:0
Formula weight:412.297 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid
OpenEye OEToolkits1.5.04-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)benzene-1,3-dicarboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)c4ccc(C=1c3c(OC=2C=1C=C(F)C(=O)C=2)cc(O)c(F)c3)c(C(=O)O)c4
SMILES_CANONICALCACTVS3.341OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24
SMILESCACTVS3.341OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F
InChIInChI1.03InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
InChIKeyInChI1.03BRJCLSQFZSHLRL-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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