5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C27H34Cl2N2O4 — CID 19118782

IUPAC5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCCCC)c2O)cc1Cl
InChIInChI=1S/C27H34Cl2N2O4/c1-4-6-8-10-12-14-35-25-21(28)15-19(16-22(25)29)24(32)23-18(3)20(17-30)26(33)31(27(23)34)13-11-9-7-5-2/h15-16,34H,4-14H2,1-3H3
InChIKeyXPNBWDGYLKYWML-UHFFFAOYSA-N
MW521.49 g/mol
LogP7.20
Rot. Bonds14

About 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118782) has the molecular formula C27H34Cl2N2O4 and a molecular weight of 521.49 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118782
Molecular FormulaC27H34Cl2N2O4
Molecular Weight521.49 g/mol
Exact Mass520.19
IUPAC Name5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCCCC)c2O)cc1Cl
InChIInChI=1S/C27H34Cl2N2O4/c1-4-6-8-10-12-14-35-25-21(28)15-19(16-22(25)29)24(32)23-18(3)20(17-30)26(33)31(27(23)34)13-11-9-7-5-2/h15-16,34H,4-14H2,1-3H3
InChIKeyXPNBWDGYLKYWML-UHFFFAOYSA-N
XLogP7.20
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 57.20
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

5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117307
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117039
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117441
5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116478
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117977
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118111
1-cyclopentyl-5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116238
5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117710
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
CID 19118753
5-(3-ethoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118752
5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116502

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118782) is 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCCCC)c2O)cc1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is XPNBWDGYLKYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O4/c1-4-6-8-10-12-14-35-25-21(28)15-19(16-22(25)29)24(32)23-18(3)20(17-30)26(33)31(27(23)34)13-11-9-7-5-2/h15-16,34H,4-14H2,1-3H3.
What are the key properties of 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 521.49 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).