2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane

C15H20Br2O3 — CID 103135379

IUPAC2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane
SMILESCCOc1cc(CBr)cc(Br)c1OCC1CCC(C)O1
InChIInChI=1S/C15H20Br2O3/c1-3-18-14-7-11(8-16)6-13(17)15(14)19-9-12-5-4-10(2)20-12/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyLTKDVIUJOUPWFF-UHFFFAOYSA-N
MW408.13 g/mol
LogP4.69
Rot. Bonds6

About 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane

2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane (PubChem CID 103135379) has the molecular formula C15H20Br2O3 and a molecular weight of 408.13 g/mol. Its IUPAC name is 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane
PubChem CID103135379
Molecular FormulaC15H20Br2O3
Molecular Weight408.13 g/mol
Exact Mass405.98
IUPAC Name2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane
SMILESCCOc1cc(CBr)cc(Br)c1OCC1CCC(C)O1
InChIInChI=1S/C15H20Br2O3/c1-3-18-14-7-11(8-16)6-13(17)15(14)19-9-12-5-4-10(2)20-12/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyLTKDVIUJOUPWFF-UHFFFAOYSA-N
XLogP4.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 54.69
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-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-5-methyloxolane
CID 103135410
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287
N-[[3-bromo-4-(cyclopropylmethoxy)-5-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062834
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]-N-methylmethanamine
CID 65457314
[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61312054
5-[[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
CID 60887163
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
4-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43627281

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane?
The IUPAC name of 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane (CID 103135379) is 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane.
What is the SMILES notation for 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane?
The canonical SMILES for 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane is CCOc1cc(CBr)cc(Br)c1OCC1CCC(C)O1.
What is the InChIKey of 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane?
The InChIKey is LTKDVIUJOUPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O3/c1-3-18-14-7-11(8-16)6-13(17)15(14)19-9-12-5-4-10(2)20-12/h6-7,10,12H,3-5,8-9H2,1-2H3.
What are the key properties of 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane?
2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane has a molecular weight of 408.13 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methyloxolane is sourced from PubChem (CID 103135379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).