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

C24H21FN2O4 — CID 19116750

IUPAC1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(Oc1ccccc1F)C(=O)c1c(C)c(C#N)c(=O)n(Cc2ccccc2)c1O
InChIInChI=1S/C24H21FN2O4/c1-3-19(31-20-12-8-7-11-18(20)25)22(28)21-15(2)17(13-26)23(29)27(24(21)30)14-16-9-5-4-6-10-16/h4-12,19,30H,3,14H2,1-2H3
InChIKeyYUKMQPXHOBVGHI-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.96
Rot. Bonds7

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

1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19116750) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19116750
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(Oc1ccccc1F)C(=O)c1c(C)c(C#N)c(=O)n(Cc2ccccc2)c1O
InChIInChI=1S/C24H21FN2O4/c1-3-19(31-20-12-8-7-11-18(20)25)22(28)21-15(2)17(13-26)23(29)27(24(21)30)14-16-9-5-4-6-10-16/h4-12,19,30H,3,14H2,1-2H3
InChIKeyYUKMQPXHOBVGHI-UHFFFAOYSA-N
XLogP3.96
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19116750) is 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCC(Oc1ccccc1F)C(=O)c1c(C)c(C#N)c(=O)n(Cc2ccccc2)c1O.
What is the InChIKey of 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is YUKMQPXHOBVGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-3-19(31-20-12-8-7-11-18(20)25)22(28)21-15(2)17(13-26)23(29)27(24(21)30)14-16-9-5-4-6-10-16/h4-12,19,30H,3,14H2,1-2H3.
What are the key properties of 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).