2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane

C18H25ClO2 — CID 66033287

IUPAC2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane
SMILESCCOc1ccccc1OCCC1(CCl)CC2CCC1C2
InChIInChI=1S/C18H25ClO2/c1-2-20-16-5-3-4-6-17(16)21-10-9-18(13-19)12-14-7-8-15(18)11-14/h3-6,14-15H,2,7-13H2,1H3
InChIKeyXTKHWBBXTAQAKL-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.90
Rot. Bonds7

About 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane

2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane (PubChem CID 66033287) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane
PubChem CID66033287
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane
SMILESCCOc1ccccc1OCCC1(CCl)CC2CCC1C2
InChIInChI=1S/C18H25ClO2/c1-2-20-16-5-3-4-6-17(16)21-10-9-18(13-19)12-14-7-8-15(18)11-14/h3-6,14-15H,2,7-13H2,1H3
InChIKeyXTKHWBBXTAQAKL-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane (CID 66033287) is 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane is CCOc1ccccc1OCCC1(CCl)CC2CCC1C2.
What is the InChIKey of 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is XTKHWBBXTAQAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-2-20-16-5-3-4-6-17(16)21-10-9-18(13-19)12-14-7-8-15(18)11-14/h3-6,14-15H,2,7-13H2,1H3.
What are the key properties of 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane?
2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 308.85 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-[2-(2-ethoxyphenoxy)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 66033287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).