2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile

C27H24N2O — CID 143467904

IUPAC2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile
SMILESCC1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(C#N)c2)C1
InChIInChI=1S/C27H24N2O/c1-19-16-29(17-19)18-22-7-9-25(24(13-22)15-28)27-14-23-12-21(8-10-26(23)30-27)11-20-5-3-2-4-6-20/h2-10,12-14,19H,11,16-18H2,1H3
InChIKeyFJUNTUPYFLEKQZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.01
Rot. Bonds5

About 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile

2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile (PubChem CID 143467904) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile
PubChem CID143467904
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile
SMILESCC1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(C#N)c2)C1
InChIInChI=1S/C27H24N2O/c1-19-16-29(17-19)18-22-7-9-25(24(13-22)15-28)27-14-23-12-21(8-10-26(23)30-27)11-20-5-3-2-4-6-20/h2-10,12-14,19H,11,16-18H2,1H3
InChIKeyFJUNTUPYFLEKQZ-UHFFFAOYSA-N
XLogP6.01
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile (CID 143467904) is 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile is CC1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(C#N)c2)C1.
What is the InChIKey of 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile?
The InChIKey is FJUNTUPYFLEKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O/c1-19-16-29(17-19)18-22-7-9-25(24(13-22)15-28)27-14-23-12-21(8-10-26(23)30-27)11-20-5-3-2-4-6-20/h2-10,12-14,19H,11,16-18H2,1H3.
What are the key properties of 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile?
2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile has a molecular weight of 392.50 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 143467904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).