4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile

C20H23NO — CID 7505996

IUPAC4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile
SMILESCc1cc(C(C)(C)C)cc(C)c1COc1ccc(C#N)cc1
InChIInChI=1S/C20H23NO/c1-14-10-17(20(3,4)5)11-15(2)19(14)13-22-18-8-6-16(12-21)7-9-18/h6-11H,13H2,1-5H3
InChIKeyLZZLDZKCBUTEBD-UHFFFAOYSA-N
MW293.41 g/mol
LogP5.05
Rot. Bonds3

About 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile

4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile (PubChem CID 7505996) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile
PubChem CID7505996
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile
SMILESCc1cc(C(C)(C)C)cc(C)c1COc1ccc(C#N)cc1
InChIInChI=1S/C20H23NO/c1-14-10-17(20(3,4)5)11-15(2)19(14)13-22-18-8-6-16(12-21)7-9-18/h6-11H,13H2,1-5H3
InChIKeyLZZLDZKCBUTEBD-UHFFFAOYSA-N
XLogP5.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
CID 55070484
4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
4-(5-tert-butyl-2-methylphenoxy)benzonitrile
CID 140898828
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
CID 10863286
2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile
CID 66875329
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile?
The IUPAC name of 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile (CID 7505996) is 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile?
The canonical SMILES for 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile is Cc1cc(C(C)(C)C)cc(C)c1COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile?
The InChIKey is LZZLDZKCBUTEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-14-10-17(20(3,4)5)11-15(2)19(14)13-22-18-8-6-16(12-21)7-9-18/h6-11H,13H2,1-5H3.
What are the key properties of 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile?
4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile has a molecular weight of 293.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 7505996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).