4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane

C15H21BrO3 — CID 106471587

IUPAC4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane
SMILESCCOc1ccccc1OCCC1COCCC1Br
InChIInChI=1S/C15H21BrO3/c1-2-18-14-5-3-4-6-15(14)19-10-7-12-11-17-9-8-13(12)16/h3-6,12-13H,2,7-11H2,1H3
InChIKeyRBBVXZXQYARLJE-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.65
Rot. Bonds6

About 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane

4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane (PubChem CID 106471587) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane
PubChem CID106471587
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane
SMILESCCOc1ccccc1OCCC1COCCC1Br
InChIInChI=1S/C15H21BrO3/c1-2-18-14-5-3-4-6-15(14)19-10-7-12-11-17-9-8-13(12)16/h3-6,12-13H,2,7-11H2,1H3
InChIKeyRBBVXZXQYARLJE-UHFFFAOYSA-N
XLogP3.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(2-ethoxyphenoxy)ethyl]oxan-4-ol
CID 106471139
4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
CID 106471650
2-(2-ethoxyphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62571173
4-bromo-3-heptyloxane
CID 106471599
4-[2-(2-ethoxyphenoxy)ethyl]piperidine;hydrochloride
CID 56830114
3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane
CID 83190076
(3S)-N-[(1S,2R)-2-(2-ethoxyphenoxy)cyclopentyl]oxolan-3-amine
CID 129378923
N-[2-(2-ethoxyphenoxy)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104748410
4-bromo-3-(2-methylsulfanylethyl)oxane
CID 106471751
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
4-[2-(2-ethoxyphenoxy)ethyl]-N-propylthiolan-3-amine
CID 83192078
3,4-diethoxy-N-(oxolan-3-ylmethyl)aniline
CID 43193089

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane?
The IUPAC name of 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane (CID 106471587) is 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane.
What is the SMILES notation for 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane?
The canonical SMILES for 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane is CCOc1ccccc1OCCC1COCCC1Br.
What is the InChIKey of 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane?
The InChIKey is RBBVXZXQYARLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-2-18-14-5-3-4-6-15(14)19-10-7-12-11-17-9-8-13(12)16/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane?
4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane has a molecular weight of 329.23 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane is sourced from PubChem (CID 106471587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).