2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane

C14H19BrO3 — CID 69169987

IUPAC2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane
SMILESBrCCOCCc1ccc(C2OCCCO2)cc1
InChIInChI=1S/C14H19BrO3/c15-7-11-16-10-6-12-2-4-13(5-3-12)14-17-8-1-9-18-14/h2-5,14H,1,6-11H2
InChIKeyCHEFWKZUIATWGK-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane

2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane (PubChem CID 69169987) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane
PubChem CID69169987
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane
SMILESBrCCOCCc1ccc(C2OCCCO2)cc1
InChIInChI=1S/C14H19BrO3/c15-7-11-16-10-6-12-2-4-13(5-3-12)14-17-8-1-9-18-14/h2-5,14H,1,6-11H2
InChIKeyCHEFWKZUIATWGK-UHFFFAOYSA-N
XLogP3.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane?
The IUPAC name of 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane (CID 69169987) is 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane is BrCCOCCc1ccc(C2OCCCO2)cc1.
What is the InChIKey of 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane?
The InChIKey is CHEFWKZUIATWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c15-7-11-16-10-6-12-2-4-13(5-3-12)14-17-8-1-9-18-14/h2-5,14H,1,6-11H2.
What are the key properties of 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane?
2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane has a molecular weight of 315.21 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-bromoethoxy)ethyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 69169987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).