3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane

C22H23BrO3 — CID 10287771

IUPAC3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(-c2ccc(Br)cc2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C22H23BrO3/c1-16(21-15-24-22(26-25-21)13-3-2-4-14-22)17-5-7-18(8-6-17)19-9-11-20(23)12-10-19/h5-12,21H,1-4,13-15H2
InChIKeyROSPHVXKKREWKK-UHFFFAOYSA-N
MW415.33 g/mol
LogP6.14
Rot. Bonds3

About 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane

3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 10287771) has the molecular formula C22H23BrO3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID10287771
Molecular FormulaC22H23BrO3
Molecular Weight415.33 g/mol
Exact Mass414.08
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(-c2ccc(Br)cc2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C22H23BrO3/c1-16(21-15-24-22(26-25-21)13-3-2-4-14-22)17-5-7-18(8-6-17)19-9-11-20(23)12-10-19/h5-12,21H,1-4,13-15H2
InChIKeyROSPHVXKKREWKK-UHFFFAOYSA-N
XLogP6.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 10287771) is 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(-c2ccc(Br)cc2)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is ROSPHVXKKREWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO3/c1-16(21-15-24-22(26-25-21)13-3-2-4-14-22)17-5-7-18(8-6-17)19-9-11-20(23)12-10-19/h5-12,21H,1-4,13-15H2.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 415.33 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 10287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).