5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

C19H19ClN2O4 — CID 19115798

IUPAC5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(C(C)C)c2O)ccc1Cl
InChIInChI=1S/C19H19ClN2O4/c1-10(2)22-18(24)14(8-21)12(4)17(19(22)25)16(23)9-26-13-5-6-15(20)11(3)7-13/h5-7,10,25H,9H2,1-4H3
InChIKeySXJNBTSHJTYCFQ-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.54
Rot. Bonds5

About 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 19115798) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID19115798
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(C(C)C)c2O)ccc1Cl
InChIInChI=1S/C19H19ClN2O4/c1-10(2)22-18(24)14(8-21)12(4)17(19(22)25)16(23)9-26-13-5-6-15(20)11(3)7-13/h5-7,10,25H,9H2,1-4H3
InChIKeySXJNBTSHJTYCFQ-UHFFFAOYSA-N
XLogP3.54
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118341
1-butan-2-yl-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115905
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115264
6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117645
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118075
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117352
5-[2-(2,4-dichlorophenoxy)acetyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114955
6-hydroxy-4-methyl-5-[2-(2-methylphenoxy)acetyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117628
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-chloro-3-methylphenoxy)propanoyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117935
6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19116016
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[2-(4-methylphenoxy)acetyl]-2-oxopyridine-3-carbonitrile
CID 19118427

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 19115798) is 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is Cc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(C(C)C)c2O)ccc1Cl.
What is the InChIKey of 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is SXJNBTSHJTYCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-10(2)22-18(24)14(8-21)12(4)17(19(22)25)16(23)9-26-13-5-6-15(20)11(3)7-13/h5-7,10,25H,9H2,1-4H3.
What are the key properties of 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 374.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 19115798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).