ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane

C22H31FO3 — CID 144717118

IUPACethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane
SMILESCC.CCC12COC3(c4cc(F)cc(OC5CCCCO5)c4)CCC13C2
InChIInChI=1S/C20H25FO3.C2H6/c1-2-18-12-19(18)6-7-20(19,23-13-18)14-9-15(21)11-16(10-14)24-17-5-3-4-8-22-17;1-2/h9-11,17H,2-8,12-13H2,1H3;1-2H3
InChIKeyQMLLBNZCSKPQOI-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.56
Rot. Bonds4

About ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane

ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane (PubChem CID 144717118) has the molecular formula C22H31FO3 and a molecular weight of 362.49 g/mol. Its IUPAC name is ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane.

Molecular Properties

Compound Nameethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane
PubChem CID144717118
Molecular FormulaC22H31FO3
Molecular Weight362.49 g/mol
Exact Mass362.23
IUPAC Nameethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane
SMILESCC.CCC12COC3(c4cc(F)cc(OC5CCCCO5)c4)CCC13C2
InChIInChI=1S/C20H25FO3.C2H6/c1-2-18-12-19(18)6-7-20(19,23-13-18)14-9-15(21)11-16(10-14)24-17-5-3-4-8-22-17;1-2/h9-11,17H,2-8,12-13H2,1H3;1-2H3
InChIKeyQMLLBNZCSKPQOI-UHFFFAOYSA-N
XLogP5.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane 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 ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane?
The IUPAC name of ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane (CID 144717118) is ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane.
What is the SMILES notation for ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane?
The canonical SMILES for ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane is CC.CCC12COC3(c4cc(F)cc(OC5CCCCO5)c4)CCC13C2.
What is the InChIKey of ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane?
The InChIKey is QMLLBNZCSKPQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO3.C2H6/c1-2-18-12-19(18)6-7-20(19,23-13-18)14-9-15(21)11-16(10-14)24-17-5-3-4-8-22-17;1-2/h9-11,17H,2-8,12-13H2,1H3;1-2H3.
What are the key properties of ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane?
ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane has a molecular weight of 362.49 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-6-[3-fluoro-5-(oxan-2-yloxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octane is sourced from PubChem (CID 144717118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).