3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane

C15H17Br3O2 — CID 79403190

IUPAC3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
SMILESCOc1cc(Br)c(OC2CC(Br)C23CCCC3)cc1Br
InChIInChI=1S/C15H17Br3O2/c1-19-11-6-10(17)12(7-9(11)16)20-14-8-13(18)15(14)4-2-3-5-15/h6-7,13-14H,2-5,8H2,1H3
InChIKeyUJZYEKSKOASFJO-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.70
Rot. Bonds3

About 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane

3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane (PubChem CID 79403190) has the molecular formula C15H17Br3O2 and a molecular weight of 469.01 g/mol. Its IUPAC name is 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
PubChem CID79403190
Molecular FormulaC15H17Br3O2
Molecular Weight469.01 g/mol
Exact Mass465.88
IUPAC Name3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
SMILESCOc1cc(Br)c(OC2CC(Br)C23CCCC3)cc1Br
InChIInChI=1S/C15H17Br3O2/c1-19-11-6-10(17)12(7-9(11)16)20-14-8-13(18)15(14)4-2-3-5-15/h6-7,13-14H,2-5,8H2,1H3
InChIKeyUJZYEKSKOASFJO-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-bromo-4-chloro-5-fluorophenoxy)spiro[3.4]octane
CID 114042874
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
CID 66345253
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
3-(2-bromo-4-methoxyphenoxy)spiro[3.5]nonan-1-amine
CID 104708728
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
1-(2-bromo-4-methoxyphenoxy)-3-chlorospiro[3.5]nonane
CID 104708695
3-bromo-1-(2,5-dichlorophenoxy)spiro[3.5]nonane
CID 66345459
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(2-chlorophenoxy)spiro[3.5]nonane
CID 66344838
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane (CID 79403190) is 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane is COc1cc(Br)c(OC2CC(Br)C23CCCC3)cc1Br.
What is the InChIKey of 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane?
The InChIKey is UJZYEKSKOASFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br3O2/c1-19-11-6-10(17)12(7-9(11)16)20-14-8-13(18)15(14)4-2-3-5-15/h6-7,13-14H,2-5,8H2,1H3.
What are the key properties of 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane?
3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane has a molecular weight of 469.01 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane is sourced from PubChem (CID 79403190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).