4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid

C17H11F6NO5 — CID 23044847

IUPAC4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOc1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)O)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H11F6NO5/c1-2-28-11-10(29-15(27)8-6-4-3-5-7-8)9(14(25)26)12(16(18,19)20)24-13(11)17(21,22)23/h3-7H,2H2,1H3,(H,25,26)
InChIKeyCHDWSKKRAUNPLS-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.44
Rot. Bonds5

About 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid

4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 23044847) has the molecular formula C17H11F6NO5 and a molecular weight of 423.27 g/mol. Its IUPAC name is 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID23044847
Molecular FormulaC17H11F6NO5
Molecular Weight423.27 g/mol
Exact Mass423.05
IUPAC Name4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOc1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)O)c1OC(=O)c1ccccc1
InChIInChI=1S/C17H11F6NO5/c1-2-28-11-10(29-15(27)8-6-4-3-5-7-8)9(14(25)26)12(16(18,19)20)24-13(11)17(21,22)23/h3-7H,2H2,1H3,(H,25,26)
InChIKeyCHDWSKKRAUNPLS-UHFFFAOYSA-N
XLogP4.44
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid (CID 23044847) is 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid is CCOc1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)O)c1OC(=O)c1ccccc1.
What is the InChIKey of 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CHDWSKKRAUNPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO5/c1-2-28-11-10(29-15(27)8-6-4-3-5-7-8)9(14(25)26)12(16(18,19)20)24-13(11)17(21,22)23/h3-7H,2H2,1H3,(H,25,26).
What are the key properties of 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 423.27 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 23044847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).