3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane

C13H16Cl2O3 — CID 61278720

IUPAC3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
SMILESCOc1cc(Cl)c(C(Cl)C2CCOC2)cc1OC
InChIInChI=1S/C13H16Cl2O3/c1-16-11-5-9(10(14)6-12(11)17-2)13(15)8-3-4-18-7-8/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyXXKJJMUCSQCUQZ-UHFFFAOYSA-N
MW291.17 g/mol
LogP3.67
Rot. Bonds4

About 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane

3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane (PubChem CID 61278720) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
PubChem CID61278720
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Name3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
SMILESCOc1cc(Cl)c(C(Cl)C2CCOC2)cc1OC
InChIInChI=1S/C13H16Cl2O3/c1-16-11-5-9(10(14)6-12(11)17-2)13(15)8-3-4-18-7-8/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyXXKJJMUCSQCUQZ-UHFFFAOYSA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.67
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

4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
CID 62906748
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
CID 63014038
3-[chloro-(2,5-dichlorophenyl)methyl]oxolane
CID 61278920
oxolan-3-yl-(2,4,5-trimethoxyphenyl)methanol
CID 63896019
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
CID 55149395
(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
CID 61270663
(4-chloro-2-methoxyphenyl)-(oxolan-3-yl)methanol
CID 115798171
1-(2-fluoro-4,5-dimethoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 62866756
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane
CID 61277302
3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane
CID 63015882
3-[chloro-(2,5-dimethylphenyl)methyl]oxolane
CID 61276891

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane?
The IUPAC name of 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane (CID 61278720) is 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane.
What is the SMILES notation for 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane?
The canonical SMILES for 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane is COc1cc(Cl)c(C(Cl)C2CCOC2)cc1OC.
What is the InChIKey of 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane?
The InChIKey is XXKJJMUCSQCUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-16-11-5-9(10(14)6-12(11)17-2)13(15)8-3-4-18-7-8/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane?
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane has a molecular weight of 291.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane is sourced from PubChem (CID 61278720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).