methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate

C24H19ClF3NO4 — CID 59405973

IUPACmethyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(/C=C/c3cccc(OC(F)(F)F)c3)c(Cl)ccc2=O)cc1
InChIInChI=1S/C24H19ClF3NO4/c1-32-23(31)18-8-5-16(6-9-18)13-14-29-21(20(25)10-12-22(29)30)11-7-17-3-2-4-19(15-17)33-24(26,27)28/h2-12,15H,13-14H2,1H3/b11-7+
InChIKeyWRJZZYIZEKSJHO-YRNVUSSQSA-N
MW477.87 g/mol
LogP5.60
Rot. Bonds7

About methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate (PubChem CID 59405973) has the molecular formula C24H19ClF3NO4 and a molecular weight of 477.87 g/mol. Its IUPAC name is methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate
PubChem CID59405973
Molecular FormulaC24H19ClF3NO4
Molecular Weight477.87 g/mol
Exact Mass477.10
IUPAC Namemethyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(/C=C/c3cccc(OC(F)(F)F)c3)c(Cl)ccc2=O)cc1
InChIInChI=1S/C24H19ClF3NO4/c1-32-23(31)18-8-5-16(6-9-18)13-14-29-21(20(25)10-12-22(29)30)11-7-17-3-2-4-19(15-17)33-24(26,27)28/h2-12,15H,13-14H2,1H3/b11-7+
InChIKeyWRJZZYIZEKSJHO-YRNVUSSQSA-N
XLogP5.60
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate (CID 59405973) is methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(/C=C/c3cccc(OC(F)(F)F)c3)c(Cl)ccc2=O)cc1.
What is the InChIKey of methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate?
The InChIKey is WRJZZYIZEKSJHO-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H19ClF3NO4/c1-32-23(31)18-8-5-16(6-9-18)13-14-29-21(20(25)10-12-22(29)30)11-7-17-3-2-4-19(15-17)33-24(26,27)28/h2-12,15H,13-14H2,1H3/b11-7+.
What are the key properties of methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate?
methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate has a molecular weight of 477.87 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 59405973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).