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

C23H27F3O3 — CID 126765221

IUPAC5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
SMILESCCCOCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C23H27F3O3/c1-3-11-27-14-17-6-5-15(13-29-17)18-9-10-20(23(26)22(18)25)19-8-7-16(28-4-2)12-21(19)24/h7-10,12,15,17H,3-6,11,13-14H2,1-2H3
InChIKeyJMNOAAYIUFIMBZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.86
Rot. Bonds8

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

5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane (PubChem CID 126765221) has the molecular formula C23H27F3O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
PubChem CID126765221
Molecular FormulaC23H27F3O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
SMILESCCCOCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C23H27F3O3/c1-3-11-27-14-17-6-5-15(13-29-17)18-9-10-20(23(26)22(18)25)19-8-7-16(28-4-2)12-21(19)24/h7-10,12,15,17H,3-6,11,13-14H2,1-2H3
InChIKeyJMNOAAYIUFIMBZ-UHFFFAOYSA-N
XLogP5.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.86
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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Related Compounds

5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
CID 126765229
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
CID 126765182
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765141
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 126765052
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
2-butoxy-5-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane;2-butoxy-5-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]oxane;2-butoxy-5-[2,3-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]oxane;2-butoxy-5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]oxane;2-butoxy-5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane;5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane;5-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-pentoxyoxane;5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane;5-[4-(4-ethyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 159331679
5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765008
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535845
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane?
The IUPAC name of 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane (CID 126765221) is 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane is CCCOCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)CO1.
What is the InChIKey of 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane?
The InChIKey is JMNOAAYIUFIMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O3/c1-3-11-27-14-17-6-5-15(13-29-17)18-9-10-20(23(26)22(18)25)19-8-7-16(28-4-2)12-21(19)24/h7-10,12,15,17H,3-6,11,13-14H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane?
5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane has a molecular weight of 408.46 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane is sourced from PubChem (CID 126765221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).