2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane

C29H27F7O — CID 118858833

IUPAC2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3F)cc2)OC1
InChIInChI=1S/C29H27F7O/c1-2-3-17-5-13-25(37-16-17)20-9-7-19(8-10-20)22-12-11-21(27(32)28(22)33)6-4-18-14-23(30)26(24(31)15-18)29(34,35)36/h7-12,14-15,17,25H,2-6,13,16H2,1H3
InChIKeyYIPSJLGFRHLETI-UHFFFAOYSA-N
MW524.52 g/mol
LogP8.98
Rot. Bonds7

About 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane

2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane (PubChem CID 118858833) has the molecular formula C29H27F7O and a molecular weight of 524.52 g/mol. Its IUPAC name is 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane
PubChem CID118858833
Molecular FormulaC29H27F7O
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Name2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3F)cc2)OC1
InChIInChI=1S/C29H27F7O/c1-2-3-17-5-13-25(37-16-17)20-9-7-19(8-10-20)22-12-11-21(27(32)28(22)33)6-4-18-14-23(30)26(24(31)15-18)29(34,35)36/h7-12,14-15,17,25H,2-6,13,16H2,1H3
InChIKeyYIPSJLGFRHLETI-UHFFFAOYSA-N
XLogP8.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane with MolForge

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Related Compounds

2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-5-ethyloxane
CID 118909760
2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858776
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
CID 58090399
2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
CID 77344059
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 146254642
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
CID 89045817
CID 89045817

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane?
The IUPAC name of 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane (CID 118858833) is 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane is CCCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3F)cc2)OC1.
What is the InChIKey of 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane?
The InChIKey is YIPSJLGFRHLETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7O/c1-2-3-17-5-13-25(37-16-17)20-9-7-19(8-10-20)22-12-11-21(27(32)28(22)33)6-4-18-14-23(30)26(24(31)15-18)29(34,35)36/h7-12,14-15,17,25H,2-6,13,16H2,1H3.
What are the key properties of 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane?
2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane has a molecular weight of 524.52 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane is sourced from PubChem (CID 118858833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).