4-(2-tert-butyl-4-ethylphenoxy)benzonitrile

C19H21NO — CID 20989459

IUPAC4-(2-tert-butyl-4-ethylphenoxy)benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C19H21NO/c1-5-14-8-11-18(17(12-14)19(2,3)4)21-16-9-6-15(13-20)7-10-16/h6-12H,5H2,1-4H3
InChIKeyKFVLQBMVQDFEFI-UHFFFAOYSA-N
MW279.38 g/mol
LogP5.21
Rot. Bonds3

About 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile

4-(2-tert-butyl-4-ethylphenoxy)benzonitrile (PubChem CID 20989459) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(2-tert-butyl-4-ethylphenoxy)benzonitrile
PubChem CID20989459
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-(2-tert-butyl-4-ethylphenoxy)benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C19H21NO/c1-5-14-8-11-18(17(12-14)19(2,3)4)21-16-9-6-15(13-20)7-10-16/h6-12H,5H2,1-4H3
InChIKeyKFVLQBMVQDFEFI-UHFFFAOYSA-N
XLogP5.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile?
The IUPAC name of 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile (CID 20989459) is 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile.
What is the SMILES notation for 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile?
The canonical SMILES for 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile is CCc1ccc(Oc2ccc(C#N)cc2)c(C(C)(C)C)c1.
What is the InChIKey of 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile?
The InChIKey is KFVLQBMVQDFEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-5-14-8-11-18(17(12-14)19(2,3)4)21-16-9-6-15(13-20)7-10-16/h6-12H,5H2,1-4H3.
What are the key properties of 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile?
4-(2-tert-butyl-4-ethylphenoxy)benzonitrile has a molecular weight of 279.38 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-4-ethylphenoxy)benzonitrile is sourced from PubChem (CID 20989459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).