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

C14H19ClO3 — CID 55149395

IUPAC3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
SMILESCOc1ccc(C(Cl)C2CCCOC2)c(OC)c1
InChIInChI=1S/C14H19ClO3/c1-16-11-5-6-12(13(8-11)17-2)14(15)10-4-3-7-18-9-10/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyXNDKCZGKWLDMDM-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.41
Rot. Bonds4

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

3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane (PubChem CID 55149395) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
PubChem CID55149395
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
SMILESCOc1ccc(C(Cl)C2CCCOC2)c(OC)c1
InChIInChI=1S/C14H19ClO3/c1-16-11-5-6-12(13(8-11)17-2)14(15)10-4-3-7-18-9-10/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyXNDKCZGKWLDMDM-UHFFFAOYSA-N
XLogP3.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.41
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-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
CID 63014038
[(2,4-dimethoxyphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 105229519
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 62905650
3-[chloro-(2,4-difluorophenyl)methyl]oxane
CID 63014568
[chloro-(2-chloro-4-methoxyphenyl)methyl]cycloheptane
CID 55200253
(R)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171246686
1-(2,4-dimethoxyphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115846581
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039
(2-methoxyphenyl)-(oxan-3-yl)methanamine
CID 65331854

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane?
The IUPAC name of 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane (CID 55149395) is 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane.
What is the SMILES notation for 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane?
The canonical SMILES for 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane is COc1ccc(C(Cl)C2CCCOC2)c(OC)c1.
What is the InChIKey of 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane?
The InChIKey is XNDKCZGKWLDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-16-11-5-6-12(13(8-11)17-2)14(15)10-4-3-7-18-9-10/h5-6,8,10,14H,3-4,7,9H2,1-2H3.
What are the key properties of 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane?
3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane has a molecular weight of 270.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane is sourced from PubChem (CID 55149395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).