2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane

C12H15ClO — CID 83931190

IUPAC2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane
SMILESCCC1OC1CCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO/c1-2-11-12(14-11)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,11-12H,2,5,8H2,1H3
InChIKeyGQRJPUCEEWXZSO-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.45
Rot. Bonds4

About 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane

2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane (PubChem CID 83931190) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane
PubChem CID83931190
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane
SMILESCCC1OC1CCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO/c1-2-11-12(14-11)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,11-12H,2,5,8H2,1H3
InChIKeyGQRJPUCEEWXZSO-UHFFFAOYSA-N
XLogP3.45
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane (CID 83931190) is 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane is CCC1OC1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane?
The InChIKey is GQRJPUCEEWXZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-2-11-12(14-11)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,11-12H,2,5,8H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane?
2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane has a molecular weight of 210.70 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane is sourced from PubChem (CID 83931190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).