5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile

C20H22BrNO2 — CID 20987774

IUPAC5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(OCCOc2ccc(Br)cc2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C20H22BrNO2/c1-14-5-7-19(17(11-14)20(2,3)4)24-10-9-23-18-8-6-16(21)12-15(18)13-22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFCNITUYZWNYQCW-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.38
Rot. Bonds5

About 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile

5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile (PubChem CID 20987774) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile
PubChem CID20987774
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(OCCOc2ccc(Br)cc2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C20H22BrNO2/c1-14-5-7-19(17(11-14)20(2,3)4)24-10-9-23-18-8-6-16(21)12-15(18)13-22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFCNITUYZWNYQCW-UHFFFAOYSA-N
XLogP5.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.38
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-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20991426
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
CID 20986331
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
CID 115694765
5-bromo-2-[2-(4-fluorophenyl)ethoxy]benzonitrile
CID 135207001
5-bromo-2-pent-4-ynoxybenzonitrile
CID 112548329
5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 114891006
5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22682611

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile (CID 20987774) is 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile is Cc1ccc(OCCOc2ccc(Br)cc2C#N)c(C(C)(C)C)c1.
What is the InChIKey of 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile?
The InChIKey is FCNITUYZWNYQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-14-5-7-19(17(11-14)20(2,3)4)24-10-9-23-18-8-6-16(21)12-15(18)13-22/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile?
5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile has a molecular weight of 388.31 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20987774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).