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ID6

Summary
Name:2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
Formula:C20 H20 Cl N O2
Formal charge:0
Formula weight:341.831 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
OpenEye OEToolkits1.7.62-[(4-chlorophenyl)methyl]-4-ethoxy-1,3-dimethyl-cyclohepta[c]pyrrol-8-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C)C
InChIInChI1.03InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3
InChIKeyInChI1.03PTQJXFLYSQXYEP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
SMILESCACTVS3.385CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
SMILES_CANONICALOpenEye OEToolkits1.7.6CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C
SMILESOpenEye OEToolkits1.7.6CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C

223166

数据于2024-07-31公开中

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