4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile

C20H23NO2 — CID 20986224

IUPAC4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
SMILESCCC(C)(C)c1ccc(OCCOc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-4-20(2,3)17-7-11-19(12-8-17)23-14-13-22-18-9-5-16(15-21)6-10-18/h5-12H,4,13-14H2,1-3H3
InChIKeyRGBRLMIKTUKIHY-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.70
Rot. Bonds7

About 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile

4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 20986224) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
PubChem CID20986224
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
SMILESCCC(C)(C)c1ccc(OCCOc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-4-20(2,3)17-7-11-19(12-8-17)23-14-13-22-18-9-5-16(15-21)6-10-18/h5-12H,4,13-14H2,1-3H3
InChIKeyRGBRLMIKTUKIHY-UHFFFAOYSA-N
XLogP4.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 22685806
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
CID 22684437
2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethanamine
CID 28749749
2-[2-[2-[2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71322665
[4-(2-methylbutan-2-yl)phenyl] cyanate
CID 174165723
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]benzonitrile
CID 156831663

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile (CID 20986224) is 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile is CCC(C)(C)c1ccc(OCCOc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is RGBRLMIKTUKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-4-20(2,3)17-7-11-19(12-8-17)23-14-13-22-18-9-5-16(15-21)6-10-18/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 309.41 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 20986224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).