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

C20H21FN2O4 — CID 19115386

IUPAC1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C(=O)C(C)Oc2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21FN2O4/c1-4-5-10-23-19(25)14(11-22)12(2)17(20(23)26)18(24)13(3)27-16-9-7-6-8-15(16)21/h6-9,13,26H,4-5,10H2,1-3H3
InChIKeyFMJPNCDABXBOOB-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.32
Rot. Bonds7

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

1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115386) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19115386
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(O)c(C(=O)C(C)Oc2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21FN2O4/c1-4-5-10-23-19(25)14(11-22)12(2)17(20(23)26)18(24)13(3)27-16-9-7-6-8-15(16)21/h6-9,13,26H,4-5,10H2,1-3H3
InChIKeyFMJPNCDABXBOOB-UHFFFAOYSA-N
XLogP3.32
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.32
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)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115386) is 1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(O)c(C(=O)C(C)Oc2ccccc2F)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is FMJPNCDABXBOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-4-5-10-23-19(25)14(11-22)12(2)17(20(23)26)18(24)13(3)27-16-9-7-6-8-15(16)21/h6-9,13,26H,4-5,10H2,1-3H3.
What are the key properties of 1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-butyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 372.40 g/mol, XLogP of 3.32, 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-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).