5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C18H18N2O3 — CID 19115867

IUPAC5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(C(=O)c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18N2O3/c1-4-11(2)20-17(22)14(10-19)12(3)15(18(20)23)16(21)13-8-6-5-7-9-13/h5-9,11,23H,4H2,1-3H3
InChIKeyMXVFMOVXDCWYJB-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.94
Rot. Bonds4

About 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115867) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19115867
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(C(=O)c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18N2O3/c1-4-11(2)20-17(22)14(10-19)12(3)15(18(20)23)16(21)13-8-6-5-7-9-13/h5-9,11,23H,4H2,1-3H3
InChIKeyMXVFMOVXDCWYJB-UHFFFAOYSA-N
XLogP2.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butan-2-yl-6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19115868
1-butan-2-yl-5-(4-chlorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115876
1-butan-2-yl-5-(2-ethoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115957
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
CID 19115915
1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115976
1-butan-2-yl-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115905
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115599
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile
CID 19115954
6-hydroxy-5-(3-methoxybenzoyl)-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117614
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135668516
1-butan-2-yl-6-hydroxy-4-methyl-5-[(2-methylphenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668495
1-butan-2-yl-5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115979

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115867) is 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCC(C)n1c(O)c(C(=O)c2ccccc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is MXVFMOVXDCWYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-11(2)20-17(22)14(10-19)12(3)15(18(20)23)16(21)13-8-6-5-7-9-13/h5-9,11,23H,4H2,1-3H3.
What are the key properties of 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 310.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).