6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C21H24N2O4 — CID 19117340

IUPAC6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)cc1
InChIInChI=1S/C21H24N2O4/c1-13(2)27-11-5-10-23-20(25)17(12-22)15(4)18(21(23)26)19(24)16-8-6-14(3)7-9-16/h6-9,13,26H,5,10-11H2,1-4H3
InChIKeyDPQRANPAXMDVDP-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.09
Rot. Bonds7

About 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19117340) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19117340
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)cc1
InChIInChI=1S/C21H24N2O4/c1-13(2)27-11-5-10-23-20(25)17(12-22)15(4)18(21(23)26)19(24)16-8-6-14(3)7-9-16/h6-9,13,26H,5,10-11H2,1-4H3
InChIKeyDPQRANPAXMDVDP-UHFFFAOYSA-N
XLogP3.09
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.09
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-Ethyl-5-(4-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115079
1-Ethyl-5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115145
5-(4-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115210
5-(2-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115277
1-Butyl-5-(4-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115344
1-Butyl-5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115411
5-(4-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115477
5-(2-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115544
5-(4-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115611
5-(2-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115678
5-(4-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115745
5-(2-Fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115812

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19117340) is 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is Cc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)cc1.
What is the InChIKey of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is DPQRANPAXMDVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(2)27-11-5-10-23-20(25)17(12-22)15(4)18(21(23)26)19(24)16-8-6-14(3)7-9-16/h6-9,13,26H,5,10-11H2,1-4H3.
What are the key properties of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 368.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).