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

C20H22BrNO2 — CID 22685806

IUPAC3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
SMILESCCC(C)(C)c1ccc(OCCOc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C20H22BrNO2/c1-4-20(2,3)16-6-8-17(9-7-16)23-11-12-24-19-10-5-15(14-22)13-18(19)21/h5-10,13H,4,11-12H2,1-3H3
InChIKeyRHYLFAVKWSKJNX-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.47
Rot. Bonds7

About 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile

3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 22685806) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
PubChem CID22685806
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
SMILESCCC(C)(C)c1ccc(OCCOc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C20H22BrNO2/c1-4-20(2,3)16-6-8-17(9-7-16)23-11-12-24-19-10-5-15(14-22)13-18(19)21/h5-10,13H,4,11-12H2,1-3H3
InChIKeyRHYLFAVKWSKJNX-UHFFFAOYSA-N
XLogP5.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.47
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-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
3-bromo-4-octoxybenzonitrile
CID 82797429
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
CID 23012232
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile (CID 22685806) is 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile is CCC(C)(C)c1ccc(OCCOc2ccc(C#N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is RHYLFAVKWSKJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-4-20(2,3)16-6-8-17(9-7-16)23-11-12-24-19-10-5-15(14-22)13-18(19)21/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile?
3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 388.31 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 22685806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).