4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane

C14H18Br2O2 — CID 55066481

IUPAC4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane
SMILESBrCC(OCC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C14H18Br2O2/c15-9-14(12-3-1-2-4-13(12)16)18-10-11-5-7-17-8-6-11/h1-4,11,14H,5-10H2
InChIKeyZVBNSLDOKZKMER-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.33
Rot. Bonds5

About 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane

4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane (PubChem CID 55066481) has the molecular formula C14H18Br2O2 and a molecular weight of 378.10 g/mol. Its IUPAC name is 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane.

Molecular Properties

Compound Name4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane
PubChem CID55066481
Molecular FormulaC14H18Br2O2
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane
SMILESBrCC(OCC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C14H18Br2O2/c15-9-14(12-3-1-2-4-13(12)16)18-10-11-5-7-17-8-6-11/h1-4,11,14H,5-10H2
InChIKeyZVBNSLDOKZKMER-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane 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 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane?
The IUPAC name of 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane (CID 55066481) is 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane.
What is the SMILES notation for 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane?
The canonical SMILES for 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane is BrCC(OCC1CCOCC1)c1ccccc1Br.
What is the InChIKey of 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane?
The InChIKey is ZVBNSLDOKZKMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2/c15-9-14(12-3-1-2-4-13(12)16)18-10-11-5-7-17-8-6-11/h1-4,11,14H,5-10H2.
What are the key properties of 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane?
4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane has a molecular weight of 378.10 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane is sourced from PubChem (CID 55066481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).