1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane

C24H29FO3 — CID 129090341

IUPAC1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane
SMILESCCOCCC12CCC(c3cccc(Oc4ccc(F)c(C)c4)c3)(CC1)CO2
InChIInChI=1S/C24H29FO3/c1-3-26-14-13-24-11-9-23(10-12-24,17-27-24)19-5-4-6-20(16-19)28-21-7-8-22(25)18(2)15-21/h4-8,15-16H,3,9-14,17H2,1-2H3
InChIKeyXHJIRXLMNVBQJW-UHFFFAOYSA-N
MW384.49 g/mol
LogP5.93
Rot. Bonds7

About 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane

1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane (PubChem CID 129090341) has the molecular formula C24H29FO3 and a molecular weight of 384.49 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane
PubChem CID129090341
Molecular FormulaC24H29FO3
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane
SMILESCCOCCC12CCC(c3cccc(Oc4ccc(F)c(C)c4)c3)(CC1)CO2
InChIInChI=1S/C24H29FO3/c1-3-26-14-13-24-11-9-23(10-12-24,17-27-24)19-5-4-6-20(16-19)28-21-7-8-22(25)18(2)15-21/h4-8,15-16H,3,9-14,17H2,1-2H3
InChIKeyXHJIRXLMNVBQJW-UHFFFAOYSA-N
XLogP5.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane (CID 129090341) is 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane is CCOCCC12CCC(c3cccc(Oc4ccc(F)c(C)c4)c3)(CC1)CO2.
What is the InChIKey of 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The InChIKey is XHJIRXLMNVBQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO3/c1-3-26-14-13-24-11-9-23(10-12-24,17-27-24)19-5-4-6-20(16-19)28-21-7-8-22(25)18(2)15-21/h4-8,15-16H,3,9-14,17H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane?
1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane has a molecular weight of 384.49 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 129090341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).