5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

C22H26N2O4 — CID 19115507

IUPAC5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)COc2c(C)cccc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C22H26N2O4/c1-5-6-7-11-24-21(26)17(12-23)16(4)19(22(24)27)18(25)13-28-20-14(2)9-8-10-15(20)3/h8-10,27H,5-7,11,13H2,1-4H3
InChIKeyHYRCDYHZMPWAGZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.80
Rot. Bonds8

About 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19115507) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
PubChem CID19115507
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)COc2c(C)cccc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C22H26N2O4/c1-5-6-7-11-24-21(26)17(12-23)16(4)19(22(24)27)18(25)13-28-20-14(2)9-8-10-15(20)3/h8-10,27H,5-7,11,13H2,1-4H3
InChIKeyHYRCDYHZMPWAGZ-UHFFFAOYSA-N
XLogP3.80
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.80
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

5-[2-(2,6-dimethylphenoxy)acetyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115109
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
CID 19118772
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
5-[2-(2,6-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117783
1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348
1-cyclohexyl-5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116311
6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19117086
5-(3-ethoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118752
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115264
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
CID 19118753
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774
5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117283

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (CID 19115507) is 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)COc2c(C)cccc2C)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The InChIKey is HYRCDYHZMPWAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-6-7-11-24-21(26)17(12-23)16(4)19(22(24)27)18(25)13-28-20-14(2)9-8-10-15(20)3/h8-10,27H,5-7,11,13H2,1-4H3.
What are the key properties of 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19115507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).