4-tert-butyl-2-cyclohexyloxybenzonitrile

C17H23NO — CID 58873423

IUPAC4-tert-butyl-2-cyclohexyloxybenzonitrile
SMILESCC(C)(C)c1ccc(C#N)c(OC2CCCCC2)c1
InChIInChI=1S/C17H23NO/c1-17(2,3)14-10-9-13(12-18)16(11-14)19-15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3
InChIKeyVRWBAKAPOXQAMS-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.57
Rot. Bonds2

About 4-tert-butyl-2-cyclohexyloxybenzonitrile

4-tert-butyl-2-cyclohexyloxybenzonitrile (PubChem CID 58873423) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-tert-butyl-2-cyclohexyloxybenzonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-cyclohexyloxybenzonitrile
PubChem CID58873423
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-tert-butyl-2-cyclohexyloxybenzonitrile
SMILESCC(C)(C)c1ccc(C#N)c(OC2CCCCC2)c1
InChIInChI=1S/C17H23NO/c1-17(2,3)14-10-9-13(12-18)16(11-14)19-15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3
InChIKeyVRWBAKAPOXQAMS-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-2-cyclohexyloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-cyclohexyloxybenzonitrile?
The IUPAC name of 4-tert-butyl-2-cyclohexyloxybenzonitrile (CID 58873423) is 4-tert-butyl-2-cyclohexyloxybenzonitrile.
What is the SMILES notation for 4-tert-butyl-2-cyclohexyloxybenzonitrile?
The canonical SMILES for 4-tert-butyl-2-cyclohexyloxybenzonitrile is CC(C)(C)c1ccc(C#N)c(OC2CCCCC2)c1.
What is the InChIKey of 4-tert-butyl-2-cyclohexyloxybenzonitrile?
The InChIKey is VRWBAKAPOXQAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-17(2,3)14-10-9-13(12-18)16(11-14)19-15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-cyclohexyloxybenzonitrile?
4-tert-butyl-2-cyclohexyloxybenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-cyclohexyloxybenzonitrile is sourced from PubChem (CID 58873423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).