ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate

C18H16ClF4NO4 — CID 15457041

IUPACethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]cc(-c2cc(OC(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H16ClF4NO4/c1-4-27-17(26)14-15(25)10(7-24-16(14)18(21,22)23)9-5-13(28-8(2)3)11(19)6-12(9)20/h5-8H,4H2,1-3H3,(H,24,25)
InChIKeyZIFXTIAFRAPVFE-UHFFFAOYSA-N
MW421.77 g/mol
LogP4.82
Rot. Bonds5

About ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate

ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 15457041) has the molecular formula C18H16ClF4NO4 and a molecular weight of 421.77 g/mol. Its IUPAC name is ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID15457041
Molecular FormulaC18H16ClF4NO4
Molecular Weight421.77 g/mol
Exact Mass421.07
IUPAC Nameethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]cc(-c2cc(OC(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H16ClF4NO4/c1-4-27-17(26)14-15(25)10(7-24-16(14)18(21,22)23)9-5-13(28-8(2)3)11(19)6-12(9)20/h5-8H,4H2,1-3H3,(H,24,25)
InChIKeyZIFXTIAFRAPVFE-UHFFFAOYSA-N
XLogP4.82
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 15457041) is ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]cc(-c2cc(OC(C)C)c(Cl)cc2F)c1=O.
What is the InChIKey of ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is ZIFXTIAFRAPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4NO4/c1-4-27-17(26)14-15(25)10(7-24-16(14)18(21,22)23)9-5-13(28-8(2)3)11(19)6-12(9)20/h5-8H,4H2,1-3H3,(H,24,25).
What are the key properties of ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 421.77 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 15457041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).