4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile

C24H23N — CID 67568513

IUPAC4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile
SMILESCCCc1ccc(C(C)c2ccccc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H23N/c1-3-6-19-9-13-21(14-10-19)18(2)23-7-4-5-8-24(23)22-15-11-20(17-25)12-16-22/h4-5,7-16,18H,3,6H2,1-2H3
InChIKeyXUOZUENKLKMWLH-UHFFFAOYSA-N
MW325.46 g/mol
LogP6.33
Rot. Bonds5

About 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile

4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile (PubChem CID 67568513) has the molecular formula C24H23N and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile
PubChem CID67568513
Molecular FormulaC24H23N
Molecular Weight325.46 g/mol
Exact Mass325.18
IUPAC Name4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile
SMILESCCCc1ccc(C(C)c2ccccc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H23N/c1-3-6-19-9-13-21(14-10-19)18(2)23-7-4-5-8-24(23)22-15-11-20(17-25)12-16-22/h4-5,7-16,18H,3,6H2,1-2H3
InChIKeyXUOZUENKLKMWLH-UHFFFAOYSA-N
XLogP6.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.46
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile (CID 67568513) is 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile is CCCc1ccc(C(C)c2ccccc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile?
The InChIKey is XUOZUENKLKMWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N/c1-3-6-19-9-13-21(14-10-19)18(2)23-7-4-5-8-24(23)22-15-11-20(17-25)12-16-22/h4-5,7-16,18H,3,6H2,1-2H3.
What are the key properties of 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile?
4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile has a molecular weight of 325.46 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-propylphenyl)ethyl]phenyl]benzonitrile is sourced from PubChem (CID 67568513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).