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

C21H19F5N2O4 — CID 19118772

IUPAC1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c(C#N)c1=O
InChIInChI=1S/C21H19F5N2O4/c1-3-4-5-6-7-28-20(30)11(8-27)10(2)13(21(28)31)12(29)9-32-19-17(25)15(23)14(22)16(24)18(19)26/h31H,3-7,9H2,1-2H3
InChIKeyXVIMXOARNSBXSV-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.27
Rot. Bonds9

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

1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile (PubChem CID 19118772) has the molecular formula C21H19F5N2O4 and a molecular weight of 458.38 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
PubChem CID19118772
Molecular FormulaC21H19F5N2O4
Molecular Weight458.38 g/mol
Exact Mass458.13
IUPAC Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c(C#N)c1=O
InChIInChI=1S/C21H19F5N2O4/c1-3-4-5-6-7-28-20(30)11(8-27)10(2)13(21(28)31)12(29)9-32-19-17(25)15(23)14(22)16(24)18(19)26/h31H,3-7,9H2,1-2H3
InChIKeyXVIMXOARNSBXSV-UHFFFAOYSA-N
XLogP4.27
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115507
1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115536
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774
5-[2-(2,6-dimethylphenoxy)acetyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115109
5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118782
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115264
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19117086
6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentachlorophenoxy)acetyl]pyridine-3-carbonitrile
CID 19115027
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118689

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile (CID 19118772) is 1-hexyl-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-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile is CCCCCCn1c(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-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The InChIKey is XVIMXOARNSBXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O4/c1-3-4-5-6-7-28-20(30)11(8-27)10(2)13(21(28)31)12(29)9-32-19-17(25)15(23)14(22)16(24)18(19)26/h31H,3-7,9H2,1-2H3.
What are the key properties of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile has a molecular weight of 458.38 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19118772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).