3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

C17H21FO4 — CID 166625926

IUPAC3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(OC)c(F)c1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C17H21FO4/c1-12(13-6-7-15(19-2)14(18)10-13)16-11-20-17(22-21-16)8-4-3-5-9-17/h6-7,10,16H,1,3-5,8-9,11H2,2H3
InChIKeySHKQYRALNBEVNM-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.85
Rot. Bonds3

About 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 166625926) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID166625926
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(OC)c(F)c1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C17H21FO4/c1-12(13-6-7-15(19-2)14(18)10-13)16-11-20-17(22-21-16)8-4-3-5-9-17/h6-7,10,16H,1,3-5,8-9,11H2,2H3
InChIKeySHKQYRALNBEVNM-UHFFFAOYSA-N
XLogP3.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane 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 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 166625926) is 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(OC)c(F)c1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is SHKQYRALNBEVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4/c1-12(13-6-7-15(19-2)14(18)10-13)16-11-20-17(22-21-16)8-4-3-5-9-17/h6-7,10,16H,1,3-5,8-9,11H2,2H3.
What are the key properties of 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 308.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 166625926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).