4-[2-(3-bromophenoxy)ethoxy]oxane

C13H17BrO3 — CID 54970855

IUPAC4-[2-(3-bromophenoxy)ethoxy]oxane
SMILESBrc1cccc(OCCOC2CCOCC2)c1
InChIInChI=1S/C13H17BrO3/c14-11-2-1-3-13(10-11)17-9-8-16-12-4-6-15-7-5-12/h1-3,10,12H,4-9H2
InChIKeyUPUWVQNQDBUNHK-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.02
Rot. Bonds5

About 4-[2-(3-bromophenoxy)ethoxy]oxane

4-[2-(3-bromophenoxy)ethoxy]oxane (PubChem CID 54970855) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-[2-(3-bromophenoxy)ethoxy]oxane.

Molecular Properties

Compound Name4-[2-(3-bromophenoxy)ethoxy]oxane
PubChem CID54970855
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name4-[2-(3-bromophenoxy)ethoxy]oxane
SMILESBrc1cccc(OCCOC2CCOCC2)c1
InChIInChI=1S/C13H17BrO3/c14-11-2-1-3-13(10-11)17-9-8-16-12-4-6-15-7-5-12/h1-3,10,12H,4-9H2
InChIKeyUPUWVQNQDBUNHK-UHFFFAOYSA-N
XLogP3.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-chlorophenoxy)ethoxy]oxane
CID 172730478
3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline
CID 62583480
3-[2-(4-bromophenoxy)ethoxy]oxolane
CID 63559292
3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
CID 106471299
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
N-[2-(3-bromophenoxy)ethyl]morpholin-4-amine
CID 83021921
4-[2-[2-(3-bromophenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2296505
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
2-[2-(3-bromophenoxy)ethoxymethyl]oxolane
CID 54970515
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenoxy)ethoxy]oxane?
The IUPAC name of 4-[2-(3-bromophenoxy)ethoxy]oxane (CID 54970855) is 4-[2-(3-bromophenoxy)ethoxy]oxane.
What is the SMILES notation for 4-[2-(3-bromophenoxy)ethoxy]oxane?
The canonical SMILES for 4-[2-(3-bromophenoxy)ethoxy]oxane is Brc1cccc(OCCOC2CCOCC2)c1.
What is the InChIKey of 4-[2-(3-bromophenoxy)ethoxy]oxane?
The InChIKey is UPUWVQNQDBUNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-11-2-1-3-13(10-11)17-9-8-16-12-4-6-15-7-5-12/h1-3,10,12H,4-9H2.
What are the key properties of 4-[2-(3-bromophenoxy)ethoxy]oxane?
4-[2-(3-bromophenoxy)ethoxy]oxane has a molecular weight of 301.18 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenoxy)ethoxy]oxane is sourced from PubChem (CID 54970855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).