2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane

C13H16Cl2O2 — CID 104546411

IUPAC2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane
SMILESCOc1ccc(Cl)cc1C(Cl)C1OCCC1C
InChIInChI=1S/C13H16Cl2O2/c1-8-5-6-17-13(8)12(15)10-7-9(14)3-4-11(10)16-2/h3-4,7-8,12-13H,5-6H2,1-2H3
InChIKeyYQNAEXFQLNWTAF-UHFFFAOYSA-N
MW275.17 g/mol
LogP4.05
Rot. Bonds3

About 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane

2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane (PubChem CID 104546411) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane.

Molecular Properties

Compound Name2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane
PubChem CID104546411
Molecular FormulaC13H16Cl2O2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Name2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane
SMILESCOc1ccc(Cl)cc1C(Cl)C1OCCC1C
InChIInChI=1S/C13H16Cl2O2/c1-8-5-6-17-13(8)12(15)10-7-9(14)3-4-11(10)16-2/h3-4,7-8,12-13H,5-6H2,1-2H3
InChIKeyYQNAEXFQLNWTAF-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 54.05
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

1-(5-chloro-2-methoxyphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 113425485
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79762632
(5-chloro-2-methoxyphenyl)-(2-methylcyclopropyl)methanol
CID 65420387
1-(5-chloro-2-methoxyphenyl)-2-(1,3-dioxolan-2-yl)ethanol
CID 103547438
2-[bromo-(2-methylcyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 107182621
(5-chloro-2-methoxyphenyl)-(2-ethyloxolan-3-yl)methanamine
CID 114104288
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 104546339
N-[(4-chloro-3-methoxyphenyl)-(3-methyloxolan-2-yl)methyl]ethanamine
CID 105006959
2-(5-chloro-2-methoxyphenyl)-1-(3-methyloxolan-2-yl)ethanone
CID 114968569
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
2-[bromo(cyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 104546446

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane?
The IUPAC name of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane (CID 104546411) is 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane.
What is the SMILES notation for 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane?
The canonical SMILES for 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane is COc1ccc(Cl)cc1C(Cl)C1OCCC1C.
What is the InChIKey of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane?
The InChIKey is YQNAEXFQLNWTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-8-5-6-17-13(8)12(15)10-7-9(14)3-4-11(10)16-2/h3-4,7-8,12-13H,5-6H2,1-2H3.
What are the key properties of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane?
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane has a molecular weight of 275.17 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane is sourced from PubChem (CID 104546411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).