6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane

C19H19BrO3 — CID 10150414

IUPAC6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(-c2ccc(Br)cc2)cc1)C1COC(C)(C)OO1
InChIInChI=1S/C19H19BrO3/c1-13(18-12-21-19(2,3)23-22-18)14-4-6-15(7-5-14)16-8-10-17(20)11-9-16/h4-11,18H,1,12H2,2-3H3
InChIKeyXWXHTDKBIRMNLS-UHFFFAOYSA-N
MW375.26 g/mol
LogP5.21
Rot. Bonds3

About 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane

6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane (PubChem CID 10150414) has the molecular formula C19H19BrO3 and a molecular weight of 375.26 g/mol. Its IUPAC name is 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane
PubChem CID10150414
Molecular FormulaC19H19BrO3
Molecular Weight375.26 g/mol
Exact Mass374.05
IUPAC Name6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(-c2ccc(Br)cc2)cc1)C1COC(C)(C)OO1
InChIInChI=1S/C19H19BrO3/c1-13(18-12-21-19(2,3)23-22-18)14-4-6-15(7-5-14)16-8-10-17(20)11-9-16/h4-11,18H,1,12H2,2-3H3
InChIKeyXWXHTDKBIRMNLS-UHFFFAOYSA-N
XLogP5.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 55.21
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 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The IUPAC name of 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane (CID 10150414) is 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane.
What is the SMILES notation for 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The canonical SMILES for 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane is C=C(c1ccc(-c2ccc(Br)cc2)cc1)C1COC(C)(C)OO1.
What is the InChIKey of 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The InChIKey is XWXHTDKBIRMNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO3/c1-13(18-12-21-19(2,3)23-22-18)14-4-6-15(7-5-14)16-8-10-17(20)11-9-16/h4-11,18H,1,12H2,2-3H3.
What are the key properties of 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane?
6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane has a molecular weight of 375.26 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(4-bromophenyl)phenyl]ethenyl]-3,3-dimethyl-1,2,4-trioxane is sourced from PubChem (CID 10150414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).