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

C28H30N2O6 — CID 19118218

IUPAC5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1cccc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)c1
InChIInChI=1S/C28H30N2O6/c1-5-6-14-36-21-9-7-8-20(16-21)26(31)25-18(2)22(17-29)27(32)30(28(25)33)13-12-19-10-11-23(34-3)24(15-19)35-4/h7-11,15-16,33H,5-6,12-14H2,1-4H3
InChIKeyAIEZBJSMVYSJHN-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.40
Rot. Bonds11

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

5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118218) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118218
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1cccc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)c1
InChIInChI=1S/C28H30N2O6/c1-5-6-14-36-21-9-7-8-20(16-21)26(31)25-18(2)22(17-29)27(32)30(28(25)33)13-12-19-10-11-23(34-3)24(15-19)35-4/h7-11,15-16,33H,5-6,12-14H2,1-4H3
InChIKeyAIEZBJSMVYSJHN-UHFFFAOYSA-N
XLogP4.40
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-butoxybenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118085
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(3-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118144
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-chlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118089
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118180
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118111
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
CID 19118045
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118164
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-(2-naphthalen-1-ylacetyl)-2-oxopyridine-3-carbonitrile
CID 19118199
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118218) is 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCOc1cccc(C(=O)c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)c1.
What is the InChIKey of 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is AIEZBJSMVYSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-5-6-14-36-21-9-7-8-20(16-21)26(31)25-18(2)22(17-29)27(32)30(28(25)33)13-12-19-10-11-23(34-3)24(15-19)35-4/h7-11,15-16,33H,5-6,12-14H2,1-4H3.
What are the key properties of 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 490.56 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).