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

C23H27F3O2 — CID 126765008

IUPAC5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
SMILESCCCCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)OC1
InChIInChI=1S/C23H27F3O2/c1-3-5-6-15-7-12-21(28-14-15)19-11-10-18(22(25)23(19)26)17-9-8-16(27-4-2)13-20(17)24/h8-11,13,15,21H,3-7,12,14H2,1-2H3
InChIKeyWKPDUGROHXOJRF-UHFFFAOYSA-N
MW392.46 g/mol
LogP6.83
Rot. Bonds7

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

5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane (PubChem CID 126765008) has the molecular formula C23H27F3O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
PubChem CID126765008
Molecular FormulaC23H27F3O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
SMILESCCCCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)OC1
InChIInChI=1S/C23H27F3O2/c1-3-5-6-15-7-12-21(28-14-15)19-11-10-18(22(25)23(19)26)17-9-8-16(27-4-2)13-20(17)24/h8-11,13,15,21H,3-7,12,14H2,1-2H3
InChIKeyWKPDUGROHXOJRF-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
CID 126765066
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 126765052
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
5-butoxy-2-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]oxane;5-butoxy-2-[4-(4-ethyl-2-fluorophenyl)-2,3-difluorophenyl]oxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-hexyloxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-propoxyoxane;2-[2,3-difluoro-4-(2-fluoro-4-pentoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 157108932
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane
CID 58535435
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane?
The IUPAC name of 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane (CID 126765008) is 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane.
What is the SMILES notation for 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane?
The canonical SMILES for 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane is CCCCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)OC1.
What is the InChIKey of 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane?
The InChIKey is WKPDUGROHXOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O2/c1-3-5-6-15-7-12-21(28-14-15)19-11-10-18(22(25)23(19)26)17-9-8-16(27-4-2)13-20(17)24/h8-11,13,15,21H,3-7,12,14H2,1-2H3.
What are the key properties of 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane?
5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane has a molecular weight of 392.46 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane is sourced from PubChem (CID 126765008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).