2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane

C27H23F7O3 — CID 144978966

IUPAC2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OCCF)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C27H23F7O3/c1-15-2-7-24(36-14-15)17-5-3-16(4-6-17)18-10-20(29)25(21(30)11-18)27(33,34)37-19-12-22(31)26(23(32)13-19)35-9-8-28/h3-6,10-13,15,24H,2,7-9,14H2,1H3
InChIKeyCTPAHKDJIMOBPI-UHFFFAOYSA-N
MW528.46 g/mol
LogP7.87
Rot. Bonds8

About 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane

2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane (PubChem CID 144978966) has the molecular formula C27H23F7O3 and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
PubChem CID144978966
Molecular FormulaC27H23F7O3
Molecular Weight528.46 g/mol
Exact Mass528.15
IUPAC Name2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OCCF)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C27H23F7O3/c1-15-2-7-24(36-14-15)17-5-3-16(4-6-17)18-10-20(29)25(21(30)11-18)27(33,34)37-19-12-22(31)26(23(32)13-19)35-9-8-28/h3-6,10-13,15,24H,2,7-9,14H2,1H3
InChIKeyCTPAHKDJIMOBPI-UHFFFAOYSA-N
XLogP7.87
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 ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane with MolForge

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Related Compounds

2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 144978948
[5-[difluoro-[2-fluoro-4-[4-(5-methyloxan-2-yl)phenyl]-6-phosphanylphenyl]methoxy]-2,3-difluorophenyl]phosphane
CID 134375000
2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144686981
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
CID 142297572
2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 90293857
5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159187148
2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 145223015
2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 123940415
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159816336
2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane
CID 58756010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane (CID 144978966) is 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane is CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OCCF)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
The InChIKey is CTPAHKDJIMOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7O3/c1-15-2-7-24(36-14-15)17-5-3-16(4-6-17)18-10-20(29)25(21(30)11-18)27(33,34)37-19-12-22(31)26(23(32)13-19)35-9-8-28/h3-6,10-13,15,24H,2,7-9,14H2,1H3.
What are the key properties of 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane has a molecular weight of 528.46 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane is sourced from PubChem (CID 144978966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).