3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane

C13H17ClO3 — CID 54976947

IUPAC3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane
SMILESCOc1ccc(CCl)c(OCC2CCOC2)c1
InChIInChI=1S/C13H17ClO3/c1-15-12-3-2-11(7-14)13(6-12)17-9-10-4-5-16-8-10/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyGRGYIFIJWKJJQJ-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.85
Rot. Bonds5

About 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane

3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane (PubChem CID 54976947) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane.

Molecular Properties

Compound Name3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane
PubChem CID54976947
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane
SMILESCOc1ccc(CCl)c(OCC2CCOC2)c1
InChIInChI=1S/C13H17ClO3/c1-15-12-3-2-11(7-14)13(6-12)17-9-10-4-5-16-8-10/h2-3,6,10H,4-5,7-9H2,1H3
InChIKeyGRGYIFIJWKJJQJ-UHFFFAOYSA-N
XLogP2.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.85
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

2-[4-methoxy-2-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 54977200
N-[[4-methoxy-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61312439
1-[4-methoxy-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 62385912
N-[[4-methoxy-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 62385101
3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706960
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
[4-chloro-2-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 63081811
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645568
4-methoxy-3-(oxolan-3-ylmethoxy)aniline
CID 61313811
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022
1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene
CID 61268907
[5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol
CID 54595110

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane?
The IUPAC name of 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane (CID 54976947) is 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane.
What is the SMILES notation for 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane?
The canonical SMILES for 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane is COc1ccc(CCl)c(OCC2CCOC2)c1.
What is the InChIKey of 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane?
The InChIKey is GRGYIFIJWKJJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-15-12-3-2-11(7-14)13(6-12)17-9-10-4-5-16-8-10/h2-3,6,10H,4-5,7-9H2,1H3.
What are the key properties of 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane?
3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane has a molecular weight of 256.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane is sourced from PubChem (CID 54976947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).