6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile

C21H12Cl2N2O2 — CID 127030322

IUPAC6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(-c2cc3ccccc3o2)cc(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C21H12Cl2N2O2/c1-26-21-16(11-24)15(14-7-6-13(22)9-17(14)23)10-18(25-21)20-8-12-4-2-3-5-19(12)27-20/h2-10H,1H3
InChIKeyIKICZIYLBBDIBL-UHFFFAOYSA-N
MW395.25 g/mol
LogP6.35
Rot. Bonds3

About 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile

6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile (PubChem CID 127030322) has the molecular formula C21H12Cl2N2O2 and a molecular weight of 395.25 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile
PubChem CID127030322
Molecular FormulaC21H12Cl2N2O2
Molecular Weight395.25 g/mol
Exact Mass394.03
IUPAC Name6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(-c2cc3ccccc3o2)cc(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C21H12Cl2N2O2/c1-26-21-16(11-24)15(14-7-6-13(22)9-17(14)23)10-18(25-21)20-8-12-4-2-3-5-19(12)27-20/h2-10H,1H3
InChIKeyIKICZIYLBBDIBL-UHFFFAOYSA-N
XLogP6.35
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile (CID 127030322) is 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile is COc1nc(-c2cc3ccccc3o2)cc(-c2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile?
The InChIKey is IKICZIYLBBDIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2/c1-26-21-16(11-24)15(14-7-6-13(22)9-17(14)23)10-18(25-21)20-8-12-4-2-3-5-19(12)27-20/h2-10H,1H3.
What are the key properties of 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile?
6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile has a molecular weight of 395.25 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 127030322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).