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

C22H26N2O4 — CID 19118774

IUPAC1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)Cc2ccc(OC)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C22H26N2O4/c1-4-5-6-7-12-24-21(26)18(14-23)15(2)20(22(24)27)19(25)13-16-8-10-17(28-3)11-9-16/h8-11,27H,4-7,12-13H2,1-3H3
InChIKeyZVJUIGREDZKSGB-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.75
Rot. Bonds9

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

1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118774) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118774
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)Cc2ccc(OC)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C22H26N2O4/c1-4-5-6-7-12-24-21(26)18(14-23)15(2)20(22(24)27)19(25)13-16-8-10-17(28-3)11-9-16/h8-11,27H,4-7,12-13H2,1-3H3
InChIKeyZVJUIGREDZKSGB-UHFFFAOYSA-N
XLogP3.75
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.75
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

6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
CID 19118617
1-benzyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116765
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
1-cyclopentyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116231
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118121
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
1-hexyl-6-hydroxy-5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118806
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118085
1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118111

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118774) is 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)Cc2ccc(OC)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ZVJUIGREDZKSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-5-6-7-12-24-21(26)18(14-23)15(2)20(22(24)27)19(25)13-16-8-10-17(28-3)11-9-16/h8-11,27H,4-7,12-13H2,1-3H3.
What are the key properties of 1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile?
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.75, 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-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).