2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane

C14H17BrO4 — CID 86166640

IUPAC2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane
SMILESBrc1cc(C2OCCCO2)cc(C2OCCCO2)c1
InChIInChI=1S/C14H17BrO4/c15-12-8-10(13-16-3-1-4-17-13)7-11(9-12)14-18-5-2-6-19-14/h7-9,13-14H,1-6H2
InChIKeyXSYGJVDOANWJKJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.32
Rot. Bonds2

About 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane

2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane (PubChem CID 86166640) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane
PubChem CID86166640
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane
SMILESBrc1cc(C2OCCCO2)cc(C2OCCCO2)c1
InChIInChI=1S/C14H17BrO4/c15-12-8-10(13-16-3-1-4-17-13)7-11(9-12)14-18-5-2-6-19-14/h7-9,13-14H,1-6H2
InChIKeyXSYGJVDOANWJKJ-UHFFFAOYSA-N
XLogP3.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane?
The IUPAC name of 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane (CID 86166640) is 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane.
What is the SMILES notation for 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane?
The canonical SMILES for 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane is Brc1cc(C2OCCCO2)cc(C2OCCCO2)c1.
What is the InChIKey of 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane?
The InChIKey is XSYGJVDOANWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c15-12-8-10(13-16-3-1-4-17-13)7-11(9-12)14-18-5-2-6-19-14/h7-9,13-14H,1-6H2.
What are the key properties of 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane?
2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane has a molecular weight of 329.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane is sourced from PubChem (CID 86166640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).