1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile

C23H28N2O4 — CID 19118753

IUPAC1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2cccc(OCCC)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N2O4/c1-4-6-7-8-12-25-22(27)19(15-24)16(3)20(23(25)28)21(26)17-10-9-11-18(14-17)29-13-5-2/h9-11,14,28H,4-8,12-13H2,1-3H3
InChIKeySFSPTCJYSOSONN-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.33
Rot. Bonds10

About 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile

1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile (PubChem CID 19118753) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
PubChem CID19118753
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2cccc(OCCC)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N2O4/c1-4-6-7-8-12-25-22(27)19(15-24)16(3)20(23(25)28)21(26)17-10-9-11-18(14-17)29-13-5-2/h9-11,14,28H,4-8,12-13H2,1-3H3
InChIKeySFSPTCJYSOSONN-UHFFFAOYSA-N
XLogP4.33
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.33
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-(3-ethoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118752
5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118085
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118218
6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)-1-propylpyridine-3-carbonitrile
CID 19115244
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
6-hydroxy-5-(3-methoxybenzoyl)-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116944
5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118782
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118689
5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114984
6-hydroxy-4-methyl-2-oxo-5-(2-propoxybenzoyl)-1-propylpyridine-3-carbonitrile
CID 19115289
5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115507

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile (CID 19118753) is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)c2cccc(OCCC)c2)c(C)c(C#N)c1=O.
What is the InChIKey of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile?
The InChIKey is SFSPTCJYSOSONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-6-7-8-12-25-22(27)19(15-24)16(3)20(23(25)28)21(26)17-10-9-11-18(14-17)29-13-5-2/h9-11,14,28H,4-8,12-13H2,1-3H3.
What are the key properties of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile?
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19118753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).