3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane

C13H17BrO3 — CID 63557577

IUPAC3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane
SMILESCCOc1cc(CBr)ccc1OC1CCOC1
InChIInChI=1S/C13H17BrO3/c1-2-16-13-7-10(8-14)3-4-12(13)17-11-5-6-15-9-11/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyLIEXHWHECHKFOZ-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.15
Rot. Bonds5

About 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane

3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane (PubChem CID 63557577) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane
PubChem CID63557577
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane
SMILESCCOc1cc(CBr)ccc1OC1CCOC1
InChIInChI=1S/C13H17BrO3/c1-2-16-13-7-10(8-14)3-4-12(13)17-11-5-6-15-9-11/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyLIEXHWHECHKFOZ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethoxy-4-(oxolan-3-yloxy)phenyl]-N-methylmethanamine
CID 63559336
N-[[3-ethoxy-4-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63556348
4-(bromomethyl)-2-ethoxy-1-(4-methylcyclohexyl)oxybenzene
CID 64747736
2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
CID 65163140
3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane
CID 107135166
2-[3-methoxy-4-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 115005119
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005123
3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
CID 63557572
4-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]piperidine
CID 117470870
[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134317
N-[(4-cyclopentyloxy-3-ethoxyphenyl)methyl]propan-2-amine
CID 43278205
2-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 115005118

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane?
The IUPAC name of 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane (CID 63557577) is 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane.
What is the SMILES notation for 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane?
The canonical SMILES for 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane is CCOc1cc(CBr)ccc1OC1CCOC1.
What is the InChIKey of 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane?
The InChIKey is LIEXHWHECHKFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-2-16-13-7-10(8-14)3-4-12(13)17-11-5-6-15-9-11/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane?
3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane has a molecular weight of 301.18 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane is sourced from PubChem (CID 63557577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).