0N8

(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid

Created: 2012-03-15
Last modified:  2012-03-15

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count55
Aromatic Bond Count12
2D diagram of 0N8
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Chemical Component Summary

Name(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
FormulaC23 H24 Cl N O4
Molecular Weight413.894
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc1)CC2)Cc3ccc(Cl)cc3
SMILESCACTVS3.370OC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
Canonical SMILESCACTVS3.370 OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
InChIInChI1.03 InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
InChIKeyInChI1.03 DGJZJCIAWLMRBY-ZHZULCJRSA-N

Related Resource References

Resource NameReference
PubChem 6479291
ChEMBL CHEMBL463590, CHEMBL278402