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46C

Summary
Name:4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
Formula:C26 H20 Cl N O4
Formal charge:0
Formula weight:445.894 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
OpenEye OEToolkits1.5.04-[(6-chloro-1-oxo-4-phenyl-3-propanoyl-isoquinolin-2-yl)methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)c1ccc(cc1)CN3C(=C(c2c(ccc(Cl)c2)C3=O)c4ccccc4)C(=O)CC
SMILES_CANONICALCACTVS3.341CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O
SMILESCACTVS3.341CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C(=O)O)Cl)c4ccccc4
SMILESOpenEye OEToolkits1.5.0CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C(=O)O)Cl)c4ccccc4
InChIInChI1.03InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)
InChIKeyInChI1.03ITAZALHTZBIKDO-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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