5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C22H25ClN2O5 — CID 19117265

IUPAC5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C(=O)C(C)Oc2ccc(Cl)c(C)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C22H25ClN2O5/c1-5-29-10-6-9-25-21(27)17(12-24)14(3)19(22(25)28)20(26)15(4)30-16-7-8-18(23)13(2)11-16/h7-8,11,15,28H,5-6,9-10H2,1-4H3
InChIKeySLJFFOMLFYNVCM-UHFFFAOYSA-N
MW432.90 g/mol
LogP3.77
Rot. Bonds9

About 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117265) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117265
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C(=O)C(C)Oc2ccc(Cl)c(C)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C22H25ClN2O5/c1-5-29-10-6-9-25-21(27)17(12-24)14(3)19(22(25)28)20(26)15(4)30-16-7-8-18(23)13(2)11-16/h7-8,11,15,28H,5-6,9-10H2,1-4H3
InChIKeySLJFFOMLFYNVCM-UHFFFAOYSA-N
XLogP3.77
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117275
5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115526
1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115393
5-[2-(4-chloro-3-methylphenoxy)propanoyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117935
1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116730
5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114995
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117307
5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117283
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile
CID 19115954
5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115788
5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115798

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117265) is 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCOCCCn1c(O)c(C(=O)C(C)Oc2ccc(Cl)c(C)c2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is SLJFFOMLFYNVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-5-29-10-6-9-25-21(27)17(12-24)14(3)19(22(25)28)20(26)15(4)30-16-7-8-18(23)13(2)11-16/h7-8,11,15,28H,5-6,9-10H2,1-4H3.
What are the key properties of 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 432.90 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).