3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane

C16H22Cl2O3 — CID 114621665

IUPAC3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane
SMILESCOc1cc(CCl)cc(Cl)c1OC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H22Cl2O3/c1-15(2)8-13(16(3,4)21-15)20-14-11(18)6-10(9-17)7-12(14)19-5/h6-7,13H,8-9H2,1-5H3
InChIKeyDAYNNTULPIXHMU-UHFFFAOYSA-N
MW333.26 g/mol
LogP4.81
Rot. Bonds4

About 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane

3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane (PubChem CID 114621665) has the molecular formula C16H22Cl2O3 and a molecular weight of 333.26 g/mol. Its IUPAC name is 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane.

Molecular Properties

Compound Name3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane
PubChem CID114621665
Molecular FormulaC16H22Cl2O3
Molecular Weight333.26 g/mol
Exact Mass332.09
IUPAC Name3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane
SMILESCOc1cc(CCl)cc(Cl)c1OC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H22Cl2O3/c1-15(2)8-13(16(3,4)21-15)20-14-11(18)6-10(9-17)7-12(14)19-5/h6-7,13H,8-9H2,1-5H3
InChIKeyDAYNNTULPIXHMU-UHFFFAOYSA-N
XLogP4.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 54.81
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

[3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine
CID 114621116
1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene
CID 64737673
3-[4-(chloromethyl)-2-fluorophenoxy]-2,2,5,5-tetramethyloxolane
CID 107691461
1-[3-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]-N-methylmethanamine
CID 114621099
1-[4-methoxy-3-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]-N-methylmethanamine
CID 114621100
1-chloro-5-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65460365
2-[2-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]ethyl]oxolane
CID 65162793
N-methyl-1-[5-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine
CID 114621141
[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
CID 63556548
3-(5-bromo-2,3-difluorophenoxy)-2,2,5,5-tetramethyloxolane
CID 107098657
3-chloro-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 114621446
[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
CID 63937215

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane?
The IUPAC name of 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane (CID 114621665) is 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane.
What is the SMILES notation for 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane?
The canonical SMILES for 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane is COc1cc(CCl)cc(Cl)c1OC1CC(C)(C)OC1(C)C.
What is the InChIKey of 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane?
The InChIKey is DAYNNTULPIXHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O3/c1-15(2)8-13(16(3,4)21-15)20-14-11(18)6-10(9-17)7-12(14)19-5/h6-7,13H,8-9H2,1-5H3.
What are the key properties of 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane?
3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane has a molecular weight of 333.26 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane is sourced from PubChem (CID 114621665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).