2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane

C29H24F6O2S — CID 134408690

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane
SMILESCCCc1cc2ccc(C3CCC(c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)cc4)OC3)c(F)c2s1
InChIInChI=1S/C29H24F6O2S/c1-2-3-21-12-18-8-10-22(26(32)28(18)38-21)19-9-11-25(36-15-19)17-6-4-16(5-7-17)20-13-23(30)27(24(31)14-20)37-29(33,34)35/h4-8,10,12-14,19,25H,2-3,9,11,15H2,1H3
InChIKeyKGSILEQOZHSJQT-UHFFFAOYSA-N
MW550.56 g/mol
LogP9.47
Rot. Bonds6

About 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane (PubChem CID 134408690) has the molecular formula C29H24F6O2S and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane
PubChem CID134408690
Molecular FormulaC29H24F6O2S
Molecular Weight550.56 g/mol
Exact Mass550.14
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane
SMILESCCCc1cc2ccc(C3CCC(c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)cc4)OC3)c(F)c2s1
InChIInChI=1S/C29H24F6O2S/c1-2-3-21-12-18-8-10-22(26(32)28(18)38-21)19-9-11-25(36-15-19)17-6-4-16(5-7-17)20-13-23(30)27(24(31)14-20)37-29(33,34)35/h4-8,10,12-14,19,25H,2-3,9,11,15H2,1H3
InChIKeyKGSILEQOZHSJQT-UHFFFAOYSA-N
XLogP9.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane
CID 123347475
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
5-[4-[4-(4-cyclobutylcyclohexyl)phenyl]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 158470893
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-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
CID 58090399
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 162016466
5-(2,3-difluoro-4-methylphenyl)-2-(4-methylphenyl)oxane
CID 21337873
2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 146254642
2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyloxolane
CID 58555666
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
CID 142297572

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane (CID 134408690) is 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane is CCCc1cc2ccc(C3CCC(c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)cc4)OC3)c(F)c2s1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane?
The InChIKey is KGSILEQOZHSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6O2S/c1-2-3-21-12-18-8-10-22(26(32)28(18)38-21)19-9-11-25(36-15-19)17-6-4-16(5-7-17)20-13-23(30)27(24(31)14-20)37-29(33,34)35/h4-8,10,12-14,19,25H,2-3,9,11,15H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane?
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane has a molecular weight of 550.56 g/mol, XLogP of 9.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane is sourced from PubChem (CID 134408690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).