5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

C27H26Cl2N2O4 — CID 19117710

IUPAC5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)cc1Cl
InChIInChI=1S/C27H26Cl2N2O4/c1-4-5-9-12-35-25-21(28)13-19(14-22(25)29)24(32)23-16(2)20(15-30)26(33)31(27(23)34)17(3)18-10-7-6-8-11-18/h6-8,10-11,13-14,17,34H,4-5,9,12H2,1-3H3
InChIKeyADCXOLFXCJPXSH-UHFFFAOYSA-N
MW513.42 g/mol
LogP6.45
Rot. Bonds9

About 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19117710) has the molecular formula C27H26Cl2N2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
PubChem CID19117710
Molecular FormulaC27H26Cl2N2O4
Molecular Weight513.42 g/mol
Exact Mass512.13
IUPAC Name5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)cc1Cl
InChIInChI=1S/C27H26Cl2N2O4/c1-4-5-9-12-35-25-21(28)13-19(14-22(25)29)24(32)23-16(2)20(15-30)26(33)31(27(23)34)17(3)18-10-7-6-8-11-18/h6-8,10-11,13-14,17,34H,4-5,9,12H2,1-3H3
InChIKeyADCXOLFXCJPXSH-UHFFFAOYSA-N
XLogP6.45
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 56.45
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-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118782
1-cyclopentyl-5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116238
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117441
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)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117307
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117977
6-hydroxy-5-(3-methoxybenzoyl)-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117614
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118111
5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116478
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-(4-pentoxybenzoyl)pyridine-3-carbonitrile
CID 19115915
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117719
6-hydroxy-4-methyl-5-[2-(2-methylphenoxy)acetyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117628

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19117710) is 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is CCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)cc1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is ADCXOLFXCJPXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4/c1-4-5-9-12-35-25-21(28)13-19(14-22(25)29)24(32)23-16(2)20(15-30)26(33)31(27(23)34)17(3)18-10-7-6-8-11-18/h6-8,10-11,13-14,17,34H,4-5,9,12H2,1-3H3.
What are the key properties of 5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 513.42 g/mol, XLogP of 6.45, 9 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-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).