2-[2-(3-bromophenoxy)ethoxymethyl]oxolane

C13H17BrO3 — CID 54970515

IUPAC2-[2-(3-bromophenoxy)ethoxymethyl]oxolane
SMILESBrc1cccc(OCCOCC2CCCO2)c1
InChIInChI=1S/C13H17BrO3/c14-11-3-1-4-12(9-11)17-8-7-15-10-13-5-2-6-16-13/h1,3-4,9,13H,2,5-8,10H2
InChIKeyCKSDEFDSWZZRAO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.02
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane

2-[2-(3-bromophenoxy)ethoxymethyl]oxolane (PubChem CID 54970515) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethoxymethyl]oxolane
PubChem CID54970515
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-[2-(3-bromophenoxy)ethoxymethyl]oxolane
SMILESBrc1cccc(OCCOCC2CCCO2)c1
InChIInChI=1S/C13H17BrO3/c14-11-3-1-4-12(9-11)17-8-7-15-10-13-5-2-6-16-13/h1,3-4,9,13H,2,5-8,10H2
InChIKeyCKSDEFDSWZZRAO-UHFFFAOYSA-N
XLogP3.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane 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

1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
CID 55014516
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
4-[2-(oxolan-2-ylmethoxy)ethoxy]benzoic acid
CID 43532303
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
2-[2-[3-(bromomethyl)phenoxy]ethyl]oxolane
CID 65163188
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
2-[(3-bromo-5-fluorophenoxy)methyl]oxolane
CID 81331452
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115651725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane?
The IUPAC name of 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane (CID 54970515) is 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane is Brc1cccc(OCCOCC2CCCO2)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane?
The InChIKey is CKSDEFDSWZZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-11-3-1-4-12(9-11)17-8-7-15-10-13-5-2-6-16-13/h1,3-4,9,13H,2,5-8,10H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane?
2-[2-(3-bromophenoxy)ethoxymethyl]oxolane has a molecular weight of 301.18 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethoxymethyl]oxolane is sourced from PubChem (CID 54970515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).