4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

C18H20N2O2 — CID 70683629

IUPAC4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCOc1cccc(-c2ccn(CCC(C)C)c(=O)c2C#N)c1
InChIInChI=1S/C18H20N2O2/c1-13(2)7-9-20-10-8-16(17(12-19)18(20)21)14-5-4-6-15(11-14)22-3/h4-6,8,10-11,13H,7,9H2,1-3H3
InChIKeyCMQYLUOQMIBJQA-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.44
Rot. Bonds5

About 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (PubChem CID 70683629) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
PubChem CID70683629
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCOc1cccc(-c2ccn(CCC(C)C)c(=O)c2C#N)c1
InChIInChI=1S/C18H20N2O2/c1-13(2)7-9-20-10-8-16(17(12-19)18(20)21)14-5-4-6-15(11-14)22-3/h4-6,8,10-11,13H,7,9H2,1-3H3
InChIKeyCMQYLUOQMIBJQA-UHFFFAOYSA-N
XLogP3.44
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (CID 70683629) is 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is COc1cccc(-c2ccn(CCC(C)C)c(=O)c2C#N)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is CMQYLUOQMIBJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-13(2)7-9-20-10-8-16(17(12-19)18(20)21)14-5-4-6-15(11-14)22-3/h4-6,8,10-11,13H,7,9H2,1-3H3.
What are the key properties of 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 70683629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).