1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C24H30N2O4 — CID 19115381

IUPAC1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCC)c2O)cc1
InChIInChI=1S/C24H30N2O4/c1-4-6-8-9-15-30-19-12-10-18(11-13-19)22(27)21-17(3)20(16-25)23(28)26(24(21)29)14-7-5-2/h10-13,29H,4-9,14-15H2,1-3H3
InChIKeyCQJCVFUJWVYGKB-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.72
Rot. Bonds11

About 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115381) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19115381
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCC)c2O)cc1
InChIInChI=1S/C24H30N2O4/c1-4-6-8-9-15-30-19-12-10-18(11-13-19)22(27)21-17(3)20(16-25)23(28)26(24(21)29)14-7-5-2/h10-13,29H,4-9,14-15H2,1-3H3
InChIKeyCQJCVFUJWVYGKB-UHFFFAOYSA-N
XLogP4.72
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.72
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
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
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
CID 19118753
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
CID 19115915
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118689
5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118782
5-(3-ethoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118752
5-(4-ethoxybenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115099
5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 27350358
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115381) is 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCC)c2O)cc1.
What is the InChIKey of 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is CQJCVFUJWVYGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-6-8-9-15-30-19-12-10-18(11-13-19)22(27)21-17(3)20(16-25)23(28)26(24(21)29)14-7-5-2/h10-13,29H,4-9,14-15H2,1-3H3.
What are the key properties of 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 410.51 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).