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

C22H25ClN2O4 — CID 19115393

IUPAC1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C22H25ClN2O4/c1-6-7-8-25-21(27)17(11-24)14(4)18(22(25)28)20(26)15(5)29-16-9-12(2)19(23)13(3)10-16/h9-10,15,28H,6-8H2,1-5H3
InChIKeyJLAQGBSRQHSHSQ-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.45
Rot. Bonds7

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

1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115393) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19115393
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C22H25ClN2O4/c1-6-7-8-25-21(27)17(11-24)14(4)18(22(25)28)20(26)15(5)29-16-9-12(2)19(23)13(3)10-16/h9-10,15,28H,6-8H2,1-5H3
InChIKeyJLAQGBSRQHSHSQ-UHFFFAOYSA-N
XLogP4.45
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115393) is 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(O)c(C(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is JLAQGBSRQHSHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-6-7-8-25-21(27)17(11-24)14(4)18(22(25)28)20(26)15(5)29-16-9-12(2)19(23)13(3)10-16/h9-10,15,28H,6-8H2,1-5H3.
What are the key properties of 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 416.91 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).