3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile

C21H18ClN3O3 — CID 143951140

IUPAC3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
SMILESCc1[nH]c(=O)c(O)c(Oc2cc(Cl)cc(C#N)c2)c1CCCc1cccnc1
InChIInChI=1S/C21H18ClN3O3/c1-13-18(6-2-4-14-5-3-7-24-12-14)20(19(26)21(27)25-13)28-17-9-15(11-23)8-16(22)10-17/h3,5,7-10,12,26H,2,4,6H2,1H3,(H,25,27)
InChIKeyTULLGGSIPYQKQG-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.28
Rot. Bonds6

About 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile

3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile (PubChem CID 143951140) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
PubChem CID143951140
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
SMILESCc1[nH]c(=O)c(O)c(Oc2cc(Cl)cc(C#N)c2)c1CCCc1cccnc1
InChIInChI=1S/C21H18ClN3O3/c1-13-18(6-2-4-14-5-3-7-24-12-14)20(19(26)21(27)25-13)28-17-9-15(11-23)8-16(22)10-17/h3,5,7-10,12,26H,2,4,6H2,1H3,(H,25,27)
InChIKeyTULLGGSIPYQKQG-UHFFFAOYSA-N
XLogP4.28
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile (CID 143951140) is 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile is Cc1[nH]c(=O)c(O)c(Oc2cc(Cl)cc(C#N)c2)c1CCCc1cccnc1.
What is the InChIKey of 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
The InChIKey is TULLGGSIPYQKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-18(6-2-4-14-5-3-7-24-12-14)20(19(26)21(27)25-13)28-17-9-15(11-23)8-16(22)10-17/h3,5,7-10,12,26H,2,4,6H2,1H3,(H,25,27).
What are the key properties of 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile?
3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile has a molecular weight of 395.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 143951140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).