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

C21H23ClN2O5 — CID 19117275

IUPAC5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C(=O)C(C)Oc2ccccc2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C21H23ClN2O5/c1-4-28-11-7-10-24-20(26)15(12-23)13(2)18(21(24)27)19(25)14(3)29-17-9-6-5-8-16(17)22/h5-6,8-9,14,27H,4,7,10-11H2,1-3H3
InChIKeyIELWPMSSLYKERP-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.46
Rot. Bonds9

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

5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117275) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117275
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1c(O)c(C(=O)C(C)Oc2ccccc2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C21H23ClN2O5/c1-4-28-11-7-10-24-20(26)15(12-23)13(2)18(21(24)27)19(25)14(3)29-17-9-6-5-8-16(17)22/h5-6,8-9,14,27H,4,7,10-11H2,1-3H3
InChIKeyIELWPMSSLYKERP-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'}

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Related Compounds

5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117265
5-[2-(2-chlorophenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117811
1-[(2-chlorophenyl)methyl]-5-[2-(2,4-dichlorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118499
1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115393
5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115526
5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117283
5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117307
1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116730
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
5-[2-(2,3-dimethylphenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114998
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115536
6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile
CID 19117963

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117275) is 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCOCCCn1c(O)c(C(=O)C(C)Oc2ccccc2Cl)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is IELWPMSSLYKERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-4-28-11-7-10-24-20(26)15(12-23)13(2)18(21(24)27)19(25)14(3)29-17-9-6-5-8-16(17)22/h5-6,8-9,14,27H,4,7,10-11H2,1-3H3.
What are the key properties of 5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-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-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).