5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

C18H16Cl2N2O4 — CID 19117094

IUPAC5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C(=O)c2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16Cl2N2O4/c1-10-13(9-21)17(24)22(6-3-7-26-2)18(25)15(10)16(23)12-5-4-11(19)8-14(12)20/h4-5,8,25H,3,6-7H2,1-2H3
InChIKeyXGWFJDMMTNZZNO-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.31
Rot. Bonds6

About 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117094) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117094
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C(=O)c2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16Cl2N2O4/c1-10-13(9-21)17(24)22(6-3-7-26-2)18(25)15(10)16(23)12-5-4-11(19)8-14(12)20/h4-5,8,25H,3,6-7H2,1-2H3
InChIKeyXGWFJDMMTNZZNO-UHFFFAOYSA-N
XLogP3.31
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.31
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

(E)-4-(2,4-dichlorophenyl)-4-oxo-N,N-dipropylbut-2-enamide
CID 155562022
5-(2,4-Dichlorobenzoyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117764
5-(4-Chlorobenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 16437067
5-[(4-Chlorophenyl)carbonyl]-6-hydroxy-4-methyl-2-oxo-1-pentyl-1,2-dihydropyridine-3-carbonitrile
CID 16437367
5-(2-Chlorobenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114944
5-(2,4-Dichlorobenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114958
5-(2-Chlorobenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115075
5-(4-Chlorobenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115076
5-(2,4-Dichlorobenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115090
5-(3-Chlorobenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115146
5-[2-(4-Chlorophenyl)acetyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115161
5-(2-Chlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115206

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117094) is 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C(=O)c2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is XGWFJDMMTNZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-10-13(9-21)17(24)22(6-3-7-26-2)18(25)15(10)16(23)12-5-4-11(19)8-14(12)20/h4-5,8,25H,3,6-7H2,1-2H3.
What are the key properties of 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 395.24 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).