3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile

C22H24N2O — CID 57005555

IUPAC3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc(Oc2cccc(C#N)c2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C22H24N2O/c1-21(2,3)16-10-11-20(18(12-16)22(4,5)6)25-19-9-7-8-15(13-23)17(19)14-24/h7-12H,1-6H3
InChIKeyDYPXTZZWARULIX-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.82
Rot. Bonds2

About 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile

3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 57005555) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID57005555
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc(Oc2cccc(C#N)c2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C22H24N2O/c1-21(2,3)16-10-11-20(18(12-16)22(4,5)6)25-19-9-7-8-15(13-23)17(19)14-24/h7-12H,1-6H3
InChIKeyDYPXTZZWARULIX-UHFFFAOYSA-N
XLogP5.82
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile 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 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile (CID 57005555) is 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile is CC(C)(C)c1ccc(Oc2cccc(C#N)c2C#N)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is DYPXTZZWARULIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-21(2,3)16-10-11-20(18(12-16)22(4,5)6)25-19-9-7-8-15(13-23)17(19)14-24/h7-12H,1-6H3.
What are the key properties of 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile?
3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 332.45 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 57005555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).