1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C25H23ClN2O4 — CID 19116730

IUPAC1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccccc3)c2O)cc(C)c1Cl
InChIInChI=1S/C25H23ClN2O4/c1-14-10-19(11-15(2)22(14)26)32-17(4)23(29)21-16(3)20(12-27)24(30)28(25(21)31)13-18-8-6-5-7-9-18/h5-11,17,31H,13H2,1-4H3
InChIKeyXZWXSNKBRNAPLX-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.70
Rot. Bonds6

About 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19116730) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19116730
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccccc3)c2O)cc(C)c1Cl
InChIInChI=1S/C25H23ClN2O4/c1-14-10-19(11-15(2)22(14)26)32-17(4)23(29)21-16(3)20(12-27)24(30)28(25(21)31)13-18-8-6-5-7-9-18/h5-11,17,31H,13H2,1-4H3
InChIKeyXZWXSNKBRNAPLX-UHFFFAOYSA-N
XLogP4.70
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-chloro-3-methylphenoxy)propanoyl]-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117935
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-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114995
5-[2-(2-chlorophenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117811
5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19117528
5-[2-(4-chloro-3-methylphenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117265
1-[(2-chlorophenyl)methyl]-5-[2-(2,4-dichlorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118499
6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxopyridine-3-carbonitrile
CID 19117963
5-[2-(3,4-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117670
1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116750
6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-(2-methylpropanoyl)-2-oxopyridine-3-carbonitrile
CID 19117946

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19116730) is 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccccc3)c2O)cc(C)c1Cl.
What is the InChIKey of 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is XZWXSNKBRNAPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-14-10-19(11-15(2)22(14)26)32-17(4)23(29)21-16(3)20(12-27)24(30)28(25(21)31)13-18-8-6-5-7-9-18/h5-11,17,31H,13H2,1-4H3.
What are the key properties of 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 450.92 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).