4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile

C20H15N3O — CID 10086941

IUPAC4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1
InChIInChI=1S/C20H15N3O/c21-13-15-1-3-16(4-2-15)17-5-6-20-18(11-17)12-19(24-20)7-9-23-10-8-22-14-23/h1-6,8,10-12,14H,7,9H2
InChIKeyLVZJESUDRWGMGZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.41
Rot. Bonds4

About 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile

4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile (PubChem CID 10086941) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile
PubChem CID10086941
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1
InChIInChI=1S/C20H15N3O/c21-13-15-1-3-16(4-2-15)17-5-6-20-18(11-17)12-19(24-20)7-9-23-10-8-22-14-23/h1-6,8,10-12,14H,7,9H2
InChIKeyLVZJESUDRWGMGZ-UHFFFAOYSA-N
XLogP4.41
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile (CID 10086941) is 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile is N#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1.
What is the InChIKey of 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile?
The InChIKey is LVZJESUDRWGMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c21-13-15-1-3-16(4-2-15)17-5-6-20-18(11-17)12-19(24-20)7-9-23-10-8-22-14-23/h1-6,8,10-12,14H,7,9H2.
What are the key properties of 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile?
4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-imidazol-1-ylethyl)-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 10086941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).