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

C27H26Cl2N2O5 — CID 19118111

IUPAC5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)cc1Cl
InChIInChI=1S/C27H26Cl2N2O5/c1-4-5-12-36-25-21(28)13-18(14-22(25)29)24(32)23-16(2)20(15-30)26(33)31(27(23)34)11-10-17-6-8-19(35-3)9-7-17/h6-9,13-14,34H,4-5,10-12H2,1-3H3
InChIKeyIERXXYWTPMNUHL-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.70
Rot. Bonds10

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

5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118111) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118111
Molecular FormulaC27H26Cl2N2O5
Molecular Weight529.42 g/mol
Exact Mass528.12
IUPAC Name5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)cc1Cl
InChIInChI=1S/C27H26Cl2N2O5/c1-4-5-12-36-25-21(28)13-18(14-22(25)29)24(32)23-16(2)20(15-30)26(33)31(27(23)34)11-10-17-6-8-19(35-3)9-7-17/h6-9,13-14,34H,4-5,10-12H2,1-3H3
InChIKeyIERXXYWTPMNUHL-UHFFFAOYSA-N
XLogP5.70
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.70
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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Related Compounds

5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117039
5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118085
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117977
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118045
5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118782
5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117307
5-(3-chlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118089
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117441
5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118218
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118075
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118121
5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117710

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118111) is 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)cc1Cl.
What is the InChIKey of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is IERXXYWTPMNUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c1-4-5-12-36-25-21(28)13-18(14-22(25)29)24(32)23-16(2)20(15-30)26(33)31(27(23)34)11-10-17-6-8-19(35-3)9-7-17/h6-9,13-14,34H,4-5,10-12H2,1-3H3.
What are the key properties of 5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 529.42 g/mol, XLogP of 5.70, 10 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-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).