4-(3-phenyl-1-benzofuran-5-yl)benzonitrile

C21H13NO — CID 23455898

IUPAC4-(3-phenyl-1-benzofuran-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3occ(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C21H13NO/c22-13-15-6-8-16(9-7-15)18-10-11-21-19(12-18)20(14-23-21)17-4-2-1-3-5-17/h1-12,14H
InChIKeyDHUJFNIODDDRDA-UHFFFAOYSA-N
MW295.34 g/mol
LogP5.64
Rot. Bonds2

About 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile

4-(3-phenyl-1-benzofuran-5-yl)benzonitrile (PubChem CID 23455898) has the molecular formula C21H13NO and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-phenyl-1-benzofuran-5-yl)benzonitrile
PubChem CID23455898
Molecular FormulaC21H13NO
Molecular Weight295.34 g/mol
Exact Mass295.10
IUPAC Name4-(3-phenyl-1-benzofuran-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3occ(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C21H13NO/c22-13-15-6-8-16(9-7-15)18-10-11-21-19(12-18)20(14-23-21)17-4-2-1-3-5-17/h1-12,14H
InChIKeyDHUJFNIODDDRDA-UHFFFAOYSA-N
XLogP5.64
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile?
The IUPAC name of 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile (CID 23455898) is 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile.
What is the SMILES notation for 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile?
The canonical SMILES for 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile is N#Cc1ccc(-c2ccc3occ(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile?
The InChIKey is DHUJFNIODDDRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO/c22-13-15-6-8-16(9-7-15)18-10-11-21-19(12-18)20(14-23-21)17-4-2-1-3-5-17/h1-12,14H.
What are the key properties of 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile?
4-(3-phenyl-1-benzofuran-5-yl)benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1-benzofuran-5-yl)benzonitrile is sourced from PubChem (CID 23455898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).