1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C21H23FN2O4 — CID 19115413

IUPAC1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C(=O)C(CC)Oc2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C21H23FN2O4/c1-4-6-11-24-20(26)14(12-23)13(3)18(21(24)27)19(25)16(5-2)28-17-10-8-7-9-15(17)22/h7-10,16,27H,4-6,11H2,1-3H3
InChIKeySZDDTMNUTSYLIR-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.71
Rot. Bonds8

About 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115413) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19115413
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C(=O)C(CC)Oc2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C21H23FN2O4/c1-4-6-11-24-20(26)14(12-23)13(3)18(21(24)27)19(25)16(5-2)28-17-10-8-7-9-15(17)22/h7-10,16,27H,4-6,11H2,1-3H3
InChIKeySZDDTMNUTSYLIR-UHFFFAOYSA-N
XLogP3.71
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.71
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-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115413) is 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(O)c(C(=O)C(CC)Oc2ccccc2F)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is SZDDTMNUTSYLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-4-6-11-24-20(26)14(12-23)13(3)18(21(24)27)19(25)16(5-2)28-17-10-8-7-9-15(17)22/h7-10,16,27H,4-6,11H2,1-3H3.
What are the key properties of 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 386.42 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).