2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile

C23H22N2O3 — CID 69265891

IUPAC2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile
SMILESCOc1ccc(Cc2c(C)[nH]c(=O)c(C)c2OCc2ccccc2C#N)cc1
InChIInChI=1S/C23H22N2O3/c1-15-22(28-14-19-7-5-4-6-18(19)13-24)21(16(2)25-23(15)26)12-17-8-10-20(27-3)11-9-17/h4-11H,12,14H2,1-3H3,(H,25,26)
InChIKeySSBRAVCYRWJXDC-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.04
Rot. Bonds6

About 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile

2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile (PubChem CID 69265891) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile
PubChem CID69265891
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile
SMILESCOc1ccc(Cc2c(C)[nH]c(=O)c(C)c2OCc2ccccc2C#N)cc1
InChIInChI=1S/C23H22N2O3/c1-15-22(28-14-19-7-5-4-6-18(19)13-24)21(16(2)25-23(15)26)12-17-8-10-20(27-3)11-9-17/h4-11H,12,14H2,1-3H3,(H,25,26)
InChIKeySSBRAVCYRWJXDC-UHFFFAOYSA-N
XLogP4.04
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile (CID 69265891) is 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile is COc1ccc(Cc2c(C)[nH]c(=O)c(C)c2OCc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile?
The InChIKey is SSBRAVCYRWJXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15-22(28-14-19-7-5-4-6-18(19)13-24)21(16(2)25-23(15)26)12-17-8-10-20(27-3)11-9-17/h4-11H,12,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile?
2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile has a molecular weight of 374.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 69265891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).