2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane

C20H22Br2O4 — CID 91989025

IUPAC2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane
SMILESCCOC1(c2ccc(Br)cc2)COC(OCC)(c2ccc(Br)cc2)CO1
InChIInChI=1S/C20H22Br2O4/c1-3-23-19(15-5-9-17(21)10-6-15)13-26-20(14-25-19,24-4-2)16-7-11-18(22)12-8-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyVAVIWBJIKRQBDL-UHFFFAOYSA-N
MW486.20 g/mol
LogP5.34
Rot. Bonds6

About 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane

2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane (PubChem CID 91989025) has the molecular formula C20H22Br2O4 and a molecular weight of 486.20 g/mol. Its IUPAC name is 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane.

Molecular Properties

Compound Name2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane
PubChem CID91989025
Molecular FormulaC20H22Br2O4
Molecular Weight486.20 g/mol
Exact Mass483.99
IUPAC Name2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane
SMILESCCOC1(c2ccc(Br)cc2)COC(OCC)(c2ccc(Br)cc2)CO1
InChIInChI=1S/C20H22Br2O4/c1-3-23-19(15-5-9-17(21)10-6-15)13-26-20(14-25-19,24-4-2)16-7-11-18(22)12-8-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyVAVIWBJIKRQBDL-UHFFFAOYSA-N
XLogP5.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.20
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane?
The IUPAC name of 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane (CID 91989025) is 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane.
What is the SMILES notation for 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane?
The canonical SMILES for 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane is CCOC1(c2ccc(Br)cc2)COC(OCC)(c2ccc(Br)cc2)CO1.
What is the InChIKey of 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane?
The InChIKey is VAVIWBJIKRQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2O4/c1-3-23-19(15-5-9-17(21)10-6-15)13-26-20(14-25-19,24-4-2)16-7-11-18(22)12-8-16/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane?
2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane has a molecular weight of 486.20 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane is sourced from PubChem (CID 91989025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).