4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid

C24H19ClF3NO5 — CID 59405893

IUPAC4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESC=Cc1cc(Cl)c(=O)n(CCc2ccc(C(=O)O)cc2)c1COc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H19ClF3NO5/c1-2-16-12-20(25)22(30)29(11-10-15-6-8-17(9-7-15)23(31)32)21(16)14-33-18-4-3-5-19(13-18)34-24(26,27)28/h2-9,12-13H,1,10-11,14H2,(H,31,32)
InChIKeyIXVFLEPZASKQHP-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.56
Rot. Bonds9

About 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid

4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 59405893) has the molecular formula C24H19ClF3NO5 and a molecular weight of 493.87 g/mol. Its IUPAC name is 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
PubChem CID59405893
Molecular FormulaC24H19ClF3NO5
Molecular Weight493.87 g/mol
Exact Mass493.09
IUPAC Name4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESC=Cc1cc(Cl)c(=O)n(CCc2ccc(C(=O)O)cc2)c1COc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H19ClF3NO5/c1-2-16-12-20(25)22(30)29(11-10-15-6-8-17(9-7-15)23(31)32)21(16)14-33-18-4-3-5-19(13-18)34-24(26,27)28/h2-9,12-13H,1,10-11,14H2,(H,31,32)
InChIKeyIXVFLEPZASKQHP-UHFFFAOYSA-N
XLogP5.56
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (CID 59405893) is 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is C=Cc1cc(Cl)c(=O)n(CCc2ccc(C(=O)O)cc2)c1COc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is IXVFLEPZASKQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO5/c1-2-16-12-20(25)22(30)29(11-10-15-6-8-17(9-7-15)23(31)32)21(16)14-33-18-4-3-5-19(13-18)34-24(26,27)28/h2-9,12-13H,1,10-11,14H2,(H,31,32).
What are the key properties of 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 493.87 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-5-ethenyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 59405893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).