1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile

C17H11F5N2O4 — CID 19115160

IUPAC1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H11F5N2O4/c1-3-24-16(26)7(4-23)6(2)9(17(24)27)8(25)5-28-15-13(21)11(19)10(18)12(20)14(15)22/h27H,3,5H2,1-2H3
InChIKeyXJAAOWFRCGFFDZ-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.71
Rot. Bonds5

About 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile

1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile (PubChem CID 19115160) has the molecular formula C17H11F5N2O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
PubChem CID19115160
Molecular FormulaC17H11F5N2O4
Molecular Weight402.28 g/mol
Exact Mass402.06
IUPAC Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
SMILESCCn1c(O)c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H11F5N2O4/c1-3-24-16(26)7(4-23)6(2)9(17(24)27)8(25)5-28-15-13(21)11(19)10(18)12(20)14(15)22/h27H,3,5H2,1-2H3
InChIKeyXJAAOWFRCGFFDZ-UHFFFAOYSA-N
XLogP2.71
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile (CID 19115160) is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile is CCn1c(O)c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The InChIKey is XJAAOWFRCGFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O4/c1-3-24-16(26)7(4-23)6(2)9(17(24)27)8(25)5-28-15-13(21)11(19)10(18)12(20)14(15)22/h27H,3,5H2,1-2H3.
What are the key properties of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile has a molecular weight of 402.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19115160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).