5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C22H26N2O4 — CID 19114984

IUPAC5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C)c2O)cc1
InChIInChI=1S/C22H26N2O4/c1-4-5-6-7-8-13-28-17-11-9-16(10-12-17)20(25)19-15(2)18(14-23)21(26)24(3)22(19)27/h9-12,27H,4-8,13H2,1-3H3
InChIKeyMPEYHMFYJLVRPL-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.85
Rot. Bonds9

About 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 19114984) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID19114984
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C)c2O)cc1
InChIInChI=1S/C22H26N2O4/c1-4-5-6-7-8-13-28-17-11-9-16(10-12-17)20(25)19-15(2)18(14-23)21(26)24(3)22(19)27/h9-12,27H,4-8,13H2,1-3H3
InChIKeyMPEYHMFYJLVRPL-UHFFFAOYSA-N
XLogP3.85
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.85
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

1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
CID 19115915
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
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118689
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
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-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
6-hydroxy-5-(3-methoxybenzoyl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114943
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115209

Frequently Asked Questions

What is the IUPAC name of 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 19114984) is 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCCCCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C)c2O)cc1.
What is the InChIKey of 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is MPEYHMFYJLVRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-5-6-7-8-13-28-17-11-9-16(10-12-17)20(25)19-15(2)18(14-23)21(26)24(3)22(19)27/h9-12,27H,4-8,13H2,1-3H3.
What are the key properties of 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19114984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).