ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C19H15ClF4N2O3 — CID 163378678

IUPACethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3cccc(C(F)(F)F)n3)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H15ClF4N2O3/c1-3-28-17(27)18(2)9-15(26-29-18)10-7-11(13(21)8-12(10)20)14-5-4-6-16(25-14)19(22,23)24/h4-8H,3,9H2,1-2H3
InChIKeyLXYIHWGLSRREDM-UHFFFAOYSA-N
MW430.79 g/mol
LogP5.01
Rot. Bonds4

About ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 163378678) has the molecular formula C19H15ClF4N2O3 and a molecular weight of 430.79 g/mol. Its IUPAC name is ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID163378678
Molecular FormulaC19H15ClF4N2O3
Molecular Weight430.79 g/mol
Exact Mass430.07
IUPAC Nameethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3cccc(C(F)(F)F)n3)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H15ClF4N2O3/c1-3-28-17(27)18(2)9-15(26-29-18)10-7-11(13(21)8-12(10)20)14-5-4-6-16(25-14)19(22,23)24/h4-8H,3,9H2,1-2H3
InChIKeyLXYIHWGLSRREDM-UHFFFAOYSA-N
XLogP5.01
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.79
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 163378678) is ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(-c3cccc(C(F)(F)F)n3)c(F)cc2Cl)=NO1.
What is the InChIKey of ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is LXYIHWGLSRREDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O3/c1-3-28-17(27)18(2)9-15(26-29-18)10-7-11(13(21)8-12(10)20)14-5-4-6-16(25-14)19(22,23)24/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 430.79 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163378678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).