2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane

C14H19ClO3 — CID 62215354

IUPAC2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
SMILESCOc1ccc(OC)c(C(Cl)C2CCCCO2)c1
InChIInChI=1S/C14H19ClO3/c1-16-10-6-7-12(17-2)11(9-10)14(15)13-5-3-4-8-18-13/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyQVEOVPHSMCIEKI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.55
Rot. Bonds4

About 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane

2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane (PubChem CID 62215354) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
PubChem CID62215354
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
SMILESCOc1ccc(OC)c(C(Cl)C2CCCCO2)c1
InChIInChI=1S/C14H19ClO3/c1-16-10-6-7-12(17-2)11(9-10)14(15)13-5-3-4-8-18-13/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyQVEOVPHSMCIEKI-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79762632
2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
CID 62215181
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
CID 61084782
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
2-(1-chloro-2-cyclopentylethyl)-1,4-dimethoxybenzene
CID 63429282
1-(2,5-dimethoxyphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 63953131
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane
CID 55119715
2-[cyclohexyl-(2,5-dimethoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 70442578
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
2-[chloro-(2,5-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893752
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
CID 61098086

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane?
The IUPAC name of 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane (CID 62215354) is 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane.
What is the SMILES notation for 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane?
The canonical SMILES for 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane is COc1ccc(OC)c(C(Cl)C2CCCCO2)c1.
What is the InChIKey of 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane?
The InChIKey is QVEOVPHSMCIEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-16-10-6-7-12(17-2)11(9-10)14(15)13-5-3-4-8-18-13/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane?
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane has a molecular weight of 270.76 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane is sourced from PubChem (CID 62215354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).