4-[3-(chloromethyl)phenyl]-4-ethoxyoxane

C14H19ClO2 — CID 15780552

IUPAC4-[3-(chloromethyl)phenyl]-4-ethoxyoxane
SMILESCCOC1(c2cccc(CCl)c2)CCOCC1
InChIInChI=1S/C14H19ClO2/c1-2-17-14(6-8-16-9-7-14)13-5-3-4-12(10-13)11-15/h3-5,10H,2,6-9,11H2,1H3
InChIKeyJJNVCFLLPPWBPM-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.47
Rot. Bonds4

About 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane

4-[3-(chloromethyl)phenyl]-4-ethoxyoxane (PubChem CID 15780552) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane.

Molecular Properties

Compound Name4-[3-(chloromethyl)phenyl]-4-ethoxyoxane
PubChem CID15780552
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name4-[3-(chloromethyl)phenyl]-4-ethoxyoxane
SMILESCCOC1(c2cccc(CCl)c2)CCOCC1
InChIInChI=1S/C14H19ClO2/c1-2-17-14(6-8-16-9-7-14)13-5-3-4-12(10-13)11-15/h3-5,10H,2,6-9,11H2,1H3
InChIKeyJJNVCFLLPPWBPM-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane 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 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane?
The IUPAC name of 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane (CID 15780552) is 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane.
What is the SMILES notation for 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane?
The canonical SMILES for 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane is CCOC1(c2cccc(CCl)c2)CCOCC1.
What is the InChIKey of 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane?
The InChIKey is JJNVCFLLPPWBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-2-17-14(6-8-16-9-7-14)13-5-3-4-12(10-13)11-15/h3-5,10H,2,6-9,11H2,1H3.
What are the key properties of 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane?
4-[3-(chloromethyl)phenyl]-4-ethoxyoxane has a molecular weight of 254.76 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)phenyl]-4-ethoxyoxane is sourced from PubChem (CID 15780552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).