3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile

C21H17Cl2N3O2 — CID 59225807

IUPAC3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile
SMILESCOc1nc(CCc2ccnc(C)c2)cc(Oc2cc(Cl)cc(C#N)c2)c1Cl
InChIInChI=1S/C21H17Cl2N3O2/c1-13-7-14(5-6-25-13)3-4-17-11-19(20(23)21(26-17)27-2)28-18-9-15(12-24)8-16(22)10-18/h5-11H,3-4H2,1-2H3
InChIKeyMOETVMCJZHNJSS-UHFFFAOYSA-N
MW414.29 g/mol
LogP5.55
Rot. Bonds6

About 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile

3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile (PubChem CID 59225807) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile
PubChem CID59225807
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile
SMILESCOc1nc(CCc2ccnc(C)c2)cc(Oc2cc(Cl)cc(C#N)c2)c1Cl
InChIInChI=1S/C21H17Cl2N3O2/c1-13-7-14(5-6-25-13)3-4-17-11-19(20(23)21(26-17)27-2)28-18-9-15(12-24)8-16(22)10-18/h5-11H,3-4H2,1-2H3
InChIKeyMOETVMCJZHNJSS-UHFFFAOYSA-N
XLogP5.55
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile with MolForge

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Related Compounds

3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
CID 59529751
3-chloro-5-[[3-chloro-2-oxo-6-(2-pyridin-2-ylethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 46178784
3-chloro-2-(3,5-dimethoxyphenoxy)pyridine-4-carbonitrile
CID 107058963
3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile
CID 59225801
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
CID 59225817
3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
CID 71214549
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile (CID 59225807) is 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile is COc1nc(CCc2ccnc(C)c2)cc(Oc2cc(Cl)cc(C#N)c2)c1Cl.
What is the InChIKey of 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile?
The InChIKey is MOETVMCJZHNJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-13-7-14(5-6-25-13)3-4-17-11-19(20(23)21(26-17)27-2)28-18-9-15(12-24)8-16(22)10-18/h5-11H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile has a molecular weight of 414.29 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 59225807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).