3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile

C21H18ClN3O2 — CID 70909059

IUPAC3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
SMILESCc1c(Oc2cc(Cl)cc(C#N)c2)c(CCCc2ccncc2)c[nH]c1=O
InChIInChI=1S/C21H18ClN3O2/c1-14-20(27-19-10-16(12-23)9-18(22)11-19)17(13-25-21(14)26)4-2-3-15-5-7-24-8-6-15/h5-11,13H,2-4H2,1H3,(H,25,26)
InChIKeyPRLGTELUXMGBEM-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.57
Rot. Bonds6

About 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile

3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile (PubChem CID 70909059) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
PubChem CID70909059
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
SMILESCc1c(Oc2cc(Cl)cc(C#N)c2)c(CCCc2ccncc2)c[nH]c1=O
InChIInChI=1S/C21H18ClN3O2/c1-14-20(27-19-10-16(12-23)9-18(22)11-19)17(13-25-21(14)26)4-2-3-15-5-7-24-8-6-15/h5-11,13H,2-4H2,1H3,(H,25,26)
InChIKeyPRLGTELUXMGBEM-UHFFFAOYSA-N
XLogP4.57
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile with MolForge

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Related Compounds

3-chloro-5-[[3-methyl-2-oxo-5-(2-pyridin-4-yloxyethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 91588000
3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile
CID 46178700
3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 143951140
3-[(4-acetyl-2-oxo-1H-pyridin-3-yl)oxy]-5-chlorobenzonitrile
CID 58460041
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
CID 58460048
3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile
CID 102817925
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile (CID 70909059) is 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile is Cc1c(Oc2cc(Cl)cc(C#N)c2)c(CCCc2ccncc2)c[nH]c1=O.
What is the InChIKey of 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
The InChIKey is PRLGTELUXMGBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-14-20(27-19-10-16(12-23)9-18(22)11-19)17(13-25-21(14)26)4-2-3-15-5-7-24-8-6-15/h5-11,13H,2-4H2,1H3,(H,25,26).
What are the key properties of 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile has a molecular weight of 379.85 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 70909059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).