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

C27H28N2O5 — CID 19118085

IUPAC5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1cccc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)c1
InChIInChI=1S/C27H28N2O5/c1-4-5-15-34-22-8-6-7-20(16-22)25(30)24-18(2)23(17-28)26(31)29(27(24)32)14-13-19-9-11-21(33-3)12-10-19/h6-12,16,32H,4-5,13-15H2,1-3H3
InChIKeyUIIBOFNUXRVUOG-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.40
Rot. Bonds10

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

5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118085) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118085
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1cccc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)c1
InChIInChI=1S/C27H28N2O5/c1-4-5-15-34-22-8-6-7-20(16-22)25(30)24-18(2)23(17-28)26(31)29(27(24)32)14-13-19-9-11-21(33-3)12-10-19/h6-12,16,32H,4-5,13-15H2,1-3H3
InChIKeyUIIBOFNUXRVUOG-UHFFFAOYSA-N
XLogP4.40
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.40
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-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118218
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-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118111
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
CID 19118753
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118045
5-(3-ethoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118752
6-hydroxy-5-(3-methoxybenzoyl)-1-(2-methoxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116944
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(3-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118144
5-[2-(3,4-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118077
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118121
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118085) is 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCOc1cccc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)cc3)c2O)c1.
What is the InChIKey of 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is UIIBOFNUXRVUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-5-15-34-22-8-6-7-20(16-22)25(30)24-18(2)23(17-28)26(31)29(27(24)32)14-13-19-9-11-21(33-3)12-10-19/h6-12,16,32H,4-5,13-15H2,1-3H3.
What are the key properties of 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).