1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile

C23H28N2O4 — CID 19115915

IUPAC1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C(C)CC)c2O)cc1
InChIInChI=1S/C23H28N2O4/c1-5-7-8-13-29-18-11-9-17(10-12-18)21(26)20-16(4)19(14-24)22(27)25(23(20)28)15(3)6-2/h9-12,15,28H,5-8,13H2,1-4H3
InChIKeyTURWSYNMFVJXHJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.51
Rot. Bonds9

About 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile

1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile (PubChem CID 19115915) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
PubChem CID19115915
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C(C)CC)c2O)cc1
InChIInChI=1S/C23H28N2O4/c1-5-7-8-13-29-18-11-9-17(10-12-18)21(26)20-16(4)19(14-24)22(27)25(23(20)28)15(3)6-2/h9-12,15,28H,5-8,13H2,1-4H3
InChIKeyTURWSYNMFVJXHJ-UHFFFAOYSA-N
XLogP4.51
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114984
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
1-butan-2-yl-5-(4-chlorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115876
5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115867
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
1-butan-2-yl-5-(2-ethoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115957
5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 27350358
5-(4-ethoxybenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115099
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)propanoyl]pyridine-3-carbonitrile
CID 19115954
5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117710
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
CID 19118753
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118689

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile?
The IUPAC name of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile (CID 19115915) is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile is CCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C(C)CC)c2O)cc1.
What is the InChIKey of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile?
The InChIKey is TURWSYNMFVJXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-7-8-13-29-18-11-9-17(10-12-18)21(26)20-16(4)19(14-24)22(27)25(23(20)28)15(3)6-2/h9-12,15,28H,5-8,13H2,1-4H3.
What are the key properties of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile?
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19115915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).