5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane

C21H21F3O2 — CID 126765337

IUPAC5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C21H21F3O2/c1-3-13-5-9-18(26-12-13)16-8-7-15(20(23)21(16)24)14-6-10-19(25-4-2)17(22)11-14/h3,6-8,10-11,13,18H,1,4-5,9,12H2,2H3
InChIKeyZISRUFIHNJVOKM-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.82
Rot. Bonds5

About 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane

5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane (PubChem CID 126765337) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane.

Molecular Properties

Compound Name5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
PubChem CID126765337
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C21H21F3O2/c1-3-13-5-9-18(26-12-13)16-8-7-15(20(23)21(16)24)14-6-10-19(25-4-2)17(22)11-14/h3,6-8,10-11,13,18H,1,4-5,9,12H2,2H3
InChIKeyZISRUFIHNJVOKM-UHFFFAOYSA-N
XLogP5.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
CID 58535777
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
CID 126765361
5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735388
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 77470869
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732599
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 126764549
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane?
The IUPAC name of 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane (CID 126765337) is 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane.
What is the SMILES notation for 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane?
The canonical SMILES for 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane is C=CC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)OC1.
What is the InChIKey of 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane?
The InChIKey is ZISRUFIHNJVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O2/c1-3-13-5-9-18(26-12-13)16-8-7-15(20(23)21(16)24)14-6-10-19(25-4-2)17(22)11-14/h3,6-8,10-11,13,18H,1,4-5,9,12H2,2H3.
What are the key properties of 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane?
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane has a molecular weight of 362.39 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane is sourced from PubChem (CID 126765337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).