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JS1

Summary
Name:ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
Formula:C20 H21 N O4
Formal charge:0
Formula weight:339.385 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
OpenEye OEToolkits1.7.6ethyl 4-[(dimethylamino)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN(C)C
InChIInChI1.03InChI=1S/C20H21NO4/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13/h5-11,22H,4,12H2,1-3H3
InChIKeyInChI1.03JXUHSUSCLWIKEW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1c(oc2ccc(O)c(CN(C)C)c12)c3ccccc3
SMILESCACTVS3.385CCOC(=O)c1c(oc2ccc(O)c(CN(C)C)c12)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6CCOC(=O)c1c2c(ccc(c2CN(C)C)O)oc1c3ccccc3
SMILESOpenEye OEToolkits1.7.6CCOC(=O)c1c2c(ccc(c2CN(C)C)O)oc1c3ccccc3

218853

PDB entries from 2024-04-24

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