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

C21H22Cl2N2O5 — CID 19117039

IUPAC5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCOC)c2O)cc1Cl
InChIInChI=1S/C21H22Cl2N2O5/c1-4-5-7-30-19-15(22)9-13(10-16(19)23)18(26)17-12(2)14(11-24)20(27)25(21(17)28)6-8-29-3/h9-10,28H,4-8H2,1-3H3
InChIKeyDLESYLLEXXMMBN-UHFFFAOYSA-N
MW453.32 g/mol
LogP4.10
Rot. Bonds9

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

5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117039) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117039
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCOC)c2O)cc1Cl
InChIInChI=1S/C21H22Cl2N2O5/c1-4-5-7-30-19-15(22)9-13(10-16(19)23)18(26)17-12(2)14(11-24)20(27)25(21(17)28)6-8-29-3/h9-10,28H,4-8H2,1-3H3
InChIKeyDLESYLLEXXMMBN-UHFFFAOYSA-N
XLogP4.10
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117039) is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is CCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCOC)c2O)cc1Cl.
What is the InChIKey of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is DLESYLLEXXMMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5/c1-4-5-7-30-19-15(22)9-13(10-16(19)23)18(26)17-12(2)14(11-24)20(27)25(21(17)28)6-8-29-3/h9-10,28H,4-8H2,1-3H3.
What are the key properties of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 453.32 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).