3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile

C21H16BrClN2O2 — CID 59225801

IUPAC3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile
SMILESCOc1nc(C)c(Cc2ccccc2)c(Oc2cc(Cl)cc(C#N)c2)c1Br
InChIInChI=1S/C21H16BrClN2O2/c1-13-18(10-14-6-4-3-5-7-14)20(19(22)21(25-13)26-2)27-17-9-15(12-24)8-16(23)11-17/h3-9,11H,10H2,1-2H3
InChIKeyCWBJYJSTRUMRBK-UHFFFAOYSA-N
MW443.73 g/mol
LogP6.07
Rot. Bonds5

About 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile

3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile (PubChem CID 59225801) has the molecular formula C21H16BrClN2O2 and a molecular weight of 443.73 g/mol. Its IUPAC name is 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile
PubChem CID59225801
Molecular FormulaC21H16BrClN2O2
Molecular Weight443.73 g/mol
Exact Mass442.01
IUPAC Name3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile
SMILESCOc1nc(C)c(Cc2ccccc2)c(Oc2cc(Cl)cc(C#N)c2)c1Br
InChIInChI=1S/C21H16BrClN2O2/c1-13-18(10-14-6-4-3-5-7-14)20(19(22)21(25-13)26-2)27-17-9-15(12-24)8-16(23)11-17/h3-9,11H,10H2,1-2H3
InChIKeyCWBJYJSTRUMRBK-UHFFFAOYSA-N
XLogP6.07
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.73
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
3-[[2-[(6-bromo-3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]-5-chlorobenzonitrile
CID 136931269
3-chloro-5-[[2-[(3-methoxypyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931249
3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile
CID 59225807
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-benzyl-6-bromo-4-chloro-2-methoxyquinoline
CID 59766854
2-benzyl-5-bromo-4,6-dimethoxypyrimidine
CID 165347996
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 143951140
3-chloro-5-[1-[(6-formyl-3-methoxypyridazin-4-yl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355330
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
CID 86644944

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile (CID 59225801) is 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile is COc1nc(C)c(Cc2ccccc2)c(Oc2cc(Cl)cc(C#N)c2)c1Br.
What is the InChIKey of 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile?
The InChIKey is CWBJYJSTRUMRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O2/c1-13-18(10-14-6-4-3-5-7-14)20(19(22)21(25-13)26-2)27-17-9-15(12-24)8-16(23)11-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile?
3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile has a molecular weight of 443.73 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 59225801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).