5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C21H23ClN2O5 — CID 19117352

IUPAC5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(Cl)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C21H23ClN2O5/c1-13(2)28-10-4-9-24-20(26)17(11-23)14(3)19(21(24)27)18(25)12-29-16-7-5-15(22)6-8-16/h5-8,13,27H,4,9-10,12H2,1-3H3
InChIKeyQSKLAKUWZCZDRP-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.46
Rot. Bonds9

About 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19117352) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19117352
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(Cl)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C21H23ClN2O5/c1-13(2)28-10-4-9-24-20(26)17(11-23)14(3)19(21(24)27)18(25)12-29-16-7-5-15(22)6-8-16/h5-8,13,27H,4,9-10,12H2,1-3H3
InChIKeyQSKLAKUWZCZDRP-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19117423
6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117378
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116816
6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19117086
6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117357
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117340
1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348
5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117283
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117444
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117350
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117441

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19117352) is 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is Cc1c(C(=O)COc2ccc(Cl)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N.
What is the InChIKey of 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is QSKLAKUWZCZDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-13(2)28-10-4-9-24-20(26)17(11-23)14(3)19(21(24)27)18(25)12-29-16-7-5-15(22)6-8-16/h5-8,13,27H,4,9-10,12H2,1-3H3.
What are the key properties of 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 418.88 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).