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

C16H23BrO3 — CID 65163140

IUPAC2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
SMILESCCOc1cc(CBr)ccc1OCCCC1CCCO1
InChIInChI=1S/C16H23BrO3/c1-2-18-16-11-13(12-17)7-8-15(16)20-10-4-6-14-5-3-9-19-14/h7-8,11,14H,2-6,9-10,12H2,1H3
InChIKeyDGGPXVSWXYZCDA-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.32
Rot. Bonds8

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

2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane (PubChem CID 65163140) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane.

Molecular Properties

Compound Name2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
PubChem CID65163140
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
SMILESCCOc1cc(CBr)ccc1OCCCC1CCCO1
InChIInChI=1S/C16H23BrO3/c1-2-18-16-11-13(12-17)7-8-15(16)20-10-4-6-14-5-3-9-19-14/h7-8,11,14H,2-6,9-10,12H2,1H3
InChIKeyDGGPXVSWXYZCDA-UHFFFAOYSA-N
XLogP4.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
2-[2-[4-(bromomethyl)-2-fluorophenoxy]ethyl]oxolane
CID 107691831
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
2-(bromomethyl)-6-methyl-3-[3-(oxolan-2-yl)propoxy]pyridine
CID 79169209
2-[2-[4-(chloromethyl)-2-methoxyphenoxy]ethyl]oxolane
CID 65162791
3-[4-(bromomethyl)-2-ethoxyphenoxy]oxolane
CID 63557577
2-[3-(2-bromo-4-fluorophenoxy)propyl]oxolane
CID 65161375
N-[[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158637
1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine
CID 65164688
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952
N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158825
4-(bromomethyl)-2-ethoxy-1-(4-methylcyclohexyl)oxybenzene
CID 64747736

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane?
The IUPAC name of 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane (CID 65163140) is 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane.
What is the SMILES notation for 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane?
The canonical SMILES for 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane is CCOc1cc(CBr)ccc1OCCCC1CCCO1.
What is the InChIKey of 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane?
The InChIKey is DGGPXVSWXYZCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-2-18-16-11-13(12-17)7-8-15(16)20-10-4-6-14-5-3-9-19-14/h7-8,11,14H,2-6,9-10,12H2,1H3.
What are the key properties of 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane?
2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane has a molecular weight of 343.26 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane is sourced from PubChem (CID 65163140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).