2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane

C17H23BrO3 — CID 102898755

IUPAC2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESCOc1ccc(OCC2CCC3(CCCC3)O2)c(CBr)c1
InChIInChI=1S/C17H23BrO3/c1-19-14-4-5-16(13(10-14)11-18)20-12-15-6-9-17(21-15)7-2-3-8-17/h4-5,10,15H,2-3,6-9,11-12H2,1H3
InChIKeyXVXKPVVDNRRTJF-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.46
Rot. Bonds5

About 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane

2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane (PubChem CID 102898755) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
PubChem CID102898755
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
SMILESCOc1ccc(OCC2CCC3(CCCC3)O2)c(CBr)c1
InChIInChI=1S/C17H23BrO3/c1-19-14-4-5-16(13(10-14)11-18)20-12-15-6-9-17(21-15)7-2-3-8-17/h4-5,10,15H,2-3,6-9,11-12H2,1H3
InChIKeyXVXKPVVDNRRTJF-UHFFFAOYSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.46
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

5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522372
5-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896116
4-methoxy-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896203
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898749
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522388
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxyphenyl]propan-2-amine
CID 116523092
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
[5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]methanol
CID 107698517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane (CID 102898755) is 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane is COc1ccc(OCC2CCC3(CCCC3)O2)c(CBr)c1.
What is the InChIKey of 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is XVXKPVVDNRRTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-19-14-4-5-16(13(10-14)11-18)20-12-15-6-9-17(21-15)7-2-3-8-17/h4-5,10,15H,2-3,6-9,11-12H2,1H3.
What are the key properties of 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane?
2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 355.27 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102898755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).