2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane

C23H20F6O4S — CID 134408836

IUPAC2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane
SMILESCCOc1ccc2c(F)c(C3CCC(COc4cc(F)c(OC(F)(F)F)c(F)c4)OC3)sc2c1
InChIInChI=1S/C23H20F6O4S/c1-2-30-13-5-6-16-19(9-13)34-22(20(16)26)12-3-4-14(31-10-12)11-32-15-7-17(24)21(18(25)8-15)33-23(27,28)29/h5-9,12,14H,2-4,10-11H2,1H3
InChIKeyIGACBLFBKRSCKB-UHFFFAOYSA-N
MW506.46 g/mol
LogP6.96
Rot. Bonds7

About 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane

2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane (PubChem CID 134408836) has the molecular formula C23H20F6O4S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane
PubChem CID134408836
Molecular FormulaC23H20F6O4S
Molecular Weight506.46 g/mol
Exact Mass506.10
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane
SMILESCCOc1ccc2c(F)c(C3CCC(COc4cc(F)c(OC(F)(F)F)c(F)c4)OC3)sc2c1
InChIInChI=1S/C23H20F6O4S/c1-2-30-13-5-6-16-19(9-13)34-22(20(16)26)12-3-4-14(31-10-12)11-32-15-7-17(24)21(18(25)8-15)33-23(27,28)29/h5-9,12,14H,2-4,10-11H2,1H3
InChIKeyIGACBLFBKRSCKB-UHFFFAOYSA-N
XLogP6.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
CID 126765221
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene
CID 134486769
2-[(6-fluoro-7-propoxydibenzothiophen-3-yl)oxymethyl]oxolane
CID 166927056
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene
CID 134408722
5-(2-fluoro-4-methoxyphenyl)-2-propyloxane
CID 144733899
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873746
2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene
CID 134408681
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
2-[(4-chloro-3-fluorophenoxy)methyl]oxane
CID 82705903
5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane
CID 58535435
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane
CID 134408690
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane (CID 134408836) is 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane is CCOc1ccc2c(F)c(C3CCC(COc4cc(F)c(OC(F)(F)F)c(F)c4)OC3)sc2c1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane?
The InChIKey is IGACBLFBKRSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6O4S/c1-2-30-13-5-6-16-19(9-13)34-22(20(16)26)12-3-4-14(31-10-12)11-32-15-7-17(24)21(18(25)8-15)33-23(27,28)29/h5-9,12,14H,2-4,10-11H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane?
2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane has a molecular weight of 506.46 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane is sourced from PubChem (CID 134408836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).