5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C23H28N2O4 — CID 19118761

IUPAC5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)COc2ccc(CC)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N2O4/c1-4-6-7-8-13-25-22(27)19(14-24)16(3)21(23(25)28)20(26)15-29-18-11-9-17(5-2)10-12-18/h9-12,28H,4-8,13,15H2,1-3H3
InChIKeyLCZUWCZORALKBP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.14
Rot. Bonds10

About 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118761) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118761
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)COc2ccc(CC)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N2O4/c1-4-6-7-8-13-25-22(27)19(14-24)16(3)21(23(25)28)20(26)15-29-18-11-9-17(5-2)10-12-18/h9-12,28H,4-8,13,15H2,1-3H3
InChIKeyLCZUWCZORALKBP-UHFFFAOYSA-N
XLogP4.14
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348
5-[2-(4-ethylphenoxy)acetyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117958
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774
5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115507
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
CID 19118772
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-4-methyl-5-[2-(4-methylphenoxy)acetyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116820
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118180
6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19117423
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117352
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116816

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118761) is 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)COc2ccc(CC)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is LCZUWCZORALKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-6-7-8-13-25-22(27)19(14-24)16(3)21(23(25)28)20(26)15-29-18-11-9-17(5-2)10-12-18/h9-12,28H,4-8,13,15H2,1-3H3.
What are the key properties of 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).