VC4

methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate

Created:2017-08-28
Last modified:  2018-04-18

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count50
Aromatic Bond Count18
2D diagram of VC4

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Chemical Component Summary

Namemethyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Systematic Name (OpenEye OEToolkits)methyl 3-chloranyl-4,6-bis(oxidanyl)-2-[2-[2-(phenylmethyl)pyridin-3-yl]ethyl]benzoate
FormulaC22 H20 Cl N O4
Molecular Weight397.852
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1cc(O)c(c(c1C(=O)OC)CCc3c(Cc2ccccc2)nccc3)Cl
SMILESCACTVS3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3
SMILESOpenEye OEToolkits2.0.6COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O
Canonical SMILESCACTVS3.385 COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.6 COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O
InChIInChI1.03 InChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3
InChIKeyInChI1.03 XODLEZWUEQKVLO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 132992911