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

C21H23ClN2O5 — CID 19117283

IUPAC5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C(=O)COc2ccc(Cl)cc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C21H23ClN2O5/c1-4-28-9-5-8-24-20(26)16(11-23)14(3)19(21(24)27)17(25)12-29-18-7-6-15(22)10-13(18)2/h6-7,10,27H,4-5,8-9,12H2,1-3H3
InChIKeyCLSXCJNIWIRGNF-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.38
Rot. Bonds9

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

5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117283) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117283
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C(=O)COc2ccc(Cl)cc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C21H23ClN2O5/c1-4-28-9-5-8-24-20(26)16(11-23)14(3)19(21(24)27)17(25)12-29-18-7-6-15(22)10-13(18)2/h6-7,10,27H,4-5,8-9,12H2,1-3H3
InChIKeyCLSXCJNIWIRGNF-UHFFFAOYSA-N
XLogP3.38
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.38
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-(4-chloro-2-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117819
5-[2-(2,4-dichlorophenoxy)acetyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114955
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117352
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115264
5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117265
5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115507
5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117275
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19117086
5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117338
6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19117423
1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117283) is 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCOCCCn1c(O)c(C(=O)COc2ccc(Cl)cc2C)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is CLSXCJNIWIRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-4-28-9-5-8-24-20(26)16(11-23)14(3)19(21(24)27)17(25)12-29-18-7-6-15(22)10-13(18)2/h6-7,10,27H,4-5,8-9,12H2,1-3H3.
What are the key properties of 5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 418.88 g/mol, XLogP of 3.38, 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-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).