2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane

C13H16Cl2O2 — CID 81326929

IUPAC2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane
SMILESCOc1ccc(C(Cl)C2CCC(C)O2)c(Cl)c1
InChIInChI=1S/C13H16Cl2O2/c1-8-3-6-12(17-8)13(15)10-5-4-9(16-2)7-11(10)14/h4-5,7-8,12-13H,3,6H2,1-2H3
InChIKeyHABWXHQMPHMTKN-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.20
Rot. Bonds3

About 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane

2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane (PubChem CID 81326929) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane
PubChem CID81326929
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Name2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane
SMILESCOc1ccc(C(Cl)C2CCC(C)O2)c(Cl)c1
InChIInChI=1S/C13H16Cl2O2/c1-8-3-6-12(17-8)13(15)10-5-4-9(16-2)7-11(10)14/h4-5,7-8,12-13H,3,6H2,1-2H3
InChIKeyHABWXHQMPHMTKN-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane
CID 55200253
4-[chloro-(2-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63709933
2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane
CID 81327689
[(2-fluoro-4-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]hydrazine
CID 103397793
N-[(4-methoxy-2-methylphenyl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 81330427
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
(2,4-dichlorophenyl)-(5-methyloxolan-2-yl)methanamine
CID 81331291
2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
CID 81327614
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 82838251
2-chloro-1-[chloro-(4-chlorophenyl)methyl]-4-methoxybenzene
CID 63434290
2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane
CID 81326844
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane?
The IUPAC name of 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane (CID 81326929) is 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane is COc1ccc(C(Cl)C2CCC(C)O2)c(Cl)c1.
What is the InChIKey of 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane?
The InChIKey is HABWXHQMPHMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-8-3-6-12(17-8)13(15)10-5-4-9(16-2)7-11(10)14/h4-5,7-8,12-13H,3,6H2,1-2H3.
What are the key properties of 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane?
2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane has a molecular weight of 275.18 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane is sourced from PubChem (CID 81326929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).