2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile

C21H25NO — CID 59544151

IUPAC2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(C(C)(C)C#N)c1
InChIInChI=1S/C21H25NO/c1-20(2,3)17-11-12-19(18(13-17)21(4,5)15-22)23-14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3
InChIKeyOQNXXSOKIYYHPZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.36
Rot. Bonds4

About 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile

2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile (PubChem CID 59544151) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile
PubChem CID59544151
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(C(C)(C)C#N)c1
InChIInChI=1S/C21H25NO/c1-20(2,3)17-11-12-19(18(13-17)21(4,5)15-22)23-14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3
InChIKeyOQNXXSOKIYYHPZ-UHFFFAOYSA-N
XLogP5.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile (CID 59544151) is 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile is CC(C)(C)c1ccc(OCc2ccccc2)c(C(C)(C)C#N)c1.
What is the InChIKey of 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile?
The InChIKey is OQNXXSOKIYYHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-20(2,3)17-11-12-19(18(13-17)21(4,5)15-22)23-14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3.
What are the key properties of 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile?
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile has a molecular weight of 307.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 59544151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).