2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane

C27H23F7O3 — CID 58555728

IUPAC2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane
SMILESCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)O1
InChIInChI=1S/C27H23F7O3/c1-2-3-19-9-12-24(35-19)17-6-4-16(5-7-17)18-8-11-21(22(28)14-18)26(30,31)36-20-10-13-25(23(29)15-20)37-27(32,33)34/h4-8,10-11,13-15,19,24H,2-3,9,12H2,1H3
InChIKeyZJOHQUIOUISAQB-UHFFFAOYSA-N
MW528.46 g/mol
LogP8.68
Rot. Bonds8

About 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane

2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane (PubChem CID 58555728) has the molecular formula C27H23F7O3 and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane
PubChem CID58555728
Molecular FormulaC27H23F7O3
Molecular Weight528.46 g/mol
Exact Mass528.15
IUPAC Name2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane
SMILESCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)O1
InChIInChI=1S/C27H23F7O3/c1-2-3-19-9-12-24(35-19)17-6-4-16(5-7-17)18-8-11-21(22(28)14-18)26(30,31)36-20-10-13-25(23(29)15-20)37-27(32,33)34/h4-8,10-11,13-15,19,24H,2-3,9,12H2,1H3
InChIKeyZJOHQUIOUISAQB-UHFFFAOYSA-N
XLogP8.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyloxolane
CID 58555666
4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329770
1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene
CID 59329173
4-butoxy-1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenyl]phenoxy]methyl]-2-fluorobenzene
CID 59328546
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-5-propyloxolane
CID 58555826
2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3-fluorophenyl]-3-fluorophenyl]-5-(pentoxymethyl)thiane
CID 122500682
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 59328560
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329366
5-(4-cyclopentylphenyl)-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 118283158
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
5-cyclobutyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]oxane;5-cyclobutyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]oxane;5-cyclobutyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]oxane;5-cyclobutyl-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]phenyl]oxane
CID 159315793
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane?
The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane (CID 58555728) is 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane.
What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane?
The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane is CCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)O1.
What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane?
The InChIKey is ZJOHQUIOUISAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7O3/c1-2-3-19-9-12-24(35-19)17-6-4-16(5-7-17)18-8-11-21(22(28)14-18)26(30,31)36-20-10-13-25(23(29)15-20)37-27(32,33)34/h4-8,10-11,13-15,19,24H,2-3,9,12H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane?
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane has a molecular weight of 528.46 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3-fluorophenyl]phenyl]-5-propyloxolane is sourced from PubChem (CID 58555728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).