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

C26H24Cl2N2O4 — CID 19117977

IUPAC5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(C)cc3)c2O)cc1Cl
InChIInChI=1S/C26H24Cl2N2O4/c1-4-5-10-34-24-20(27)11-18(12-21(24)28)23(31)22-16(3)19(13-29)25(32)30(26(22)33)14-17-8-6-15(2)7-9-17/h6-9,11-12,33H,4-5,10,14H2,1-3H3
InChIKeyNYSKCXXEXPXVSI-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.81
Rot. Bonds8

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

5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 19117977) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
PubChem CID19117977
Molecular FormulaC26H24Cl2N2O4
Molecular Weight499.39 g/mol
Exact Mass498.11
IUPAC Name5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(C)cc3)c2O)cc1Cl
InChIInChI=1S/C26H24Cl2N2O4/c1-4-5-10-34-24-20(27)11-18(12-21(24)28)23(31)22-16(3)19(13-29)25(32)30(26(22)33)14-17-8-6-15(2)7-9-17/h6-9,11-12,33H,4-5,10,14H2,1-3H3
InChIKeyNYSKCXXEXPXVSI-UHFFFAOYSA-N
XLogP5.81
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile (CID 19117977) is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile is CCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc(C)cc3)c2O)cc1Cl.
What is the InChIKey of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is NYSKCXXEXPXVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c1-4-5-10-34-24-20(27)11-18(12-21(24)28)23(31)22-16(3)19(13-29)25(32)30(26(22)33)14-17-8-6-15(2)7-9-17/h6-9,11-12,33H,4-5,10,14H2,1-3H3.
What are the key properties of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile?
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 499.39 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).