2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene

C24H21F5O3S — CID 134486769

IUPAC2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene
SMILESCCOc1ccc2cc(C3CC=C(OCc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)sc2c1
InChIInChI=1S/C24H21F5O3S/c1-2-30-18-8-5-16-11-21(33-22(16)12-18)15-3-6-17(7-4-15)31-13-14-9-19(25)23(20(26)10-14)32-24(27,28)29/h5-6,8-12,15H,2-4,7,13H2,1H3
InChIKeyBMBAWVLGLYOWMF-UHFFFAOYSA-N
MW484.49 g/mol
LogP7.84
Rot. Bonds7

About 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene

2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene (PubChem CID 134486769) has the molecular formula C24H21F5O3S and a molecular weight of 484.49 g/mol. Its IUPAC name is 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene.

Molecular Properties

Compound Name2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene
PubChem CID134486769
Molecular FormulaC24H21F5O3S
Molecular Weight484.49 g/mol
Exact Mass484.11
IUPAC Name2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene
SMILESCCOc1ccc2cc(C3CC=C(OCc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)sc2c1
InChIInChI=1S/C24H21F5O3S/c1-2-30-18-8-5-16-11-21(33-22(16)12-18)15-3-6-17(7-4-15)31-13-14-9-19(25)23(20(26)10-14)32-24(27,28)29/h5-6,8-12,15H,2-4,7,13H2,1H3
InChIKeyBMBAWVLGLYOWMF-UHFFFAOYSA-N
XLogP7.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethoxy-2-[4-[4-(4-methylphenyl)phenyl]cyclohexyl]-1-benzothiophene
CID 140923532
2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-(6-ethoxy-3-fluoro-1-benzothiophen-2-yl)oxane
CID 134408836
6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene
CID 134408917
6-methoxy-2-(4-methylcyclohexyl)-1-benzothiophene
CID 19002831
6-ethoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1-benzothiophene
CID 140923390
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873746
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-propyl-1-benzothiophene
CID 134408697
5-ethyl-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 56617585
6-ethoxy-2-[2-(4-propylcyclohexyl)ethyl]-1-benzothiophene
CID 140923464
2-(4-methylcyclohexyl)-6-[[2-(4-methylcyclohexyl)-1-benzothiophen-6-yl]oxy]-1-benzothiophene
CID 142760460
6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
CID 140923523
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene
CID 134408722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene?
The IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene (CID 134486769) is 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene.
What is the SMILES notation for 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene?
The canonical SMILES for 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene is CCOc1ccc2cc(C3CC=C(OCc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)sc2c1.
What is the InChIKey of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene?
The InChIKey is BMBAWVLGLYOWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5O3S/c1-2-30-18-8-5-16-11-21(33-22(16)12-18)15-3-6-17(7-4-15)31-13-14-9-19(25)23(20(26)10-14)32-24(27,28)29/h5-6,8-12,15H,2-4,7,13H2,1H3.
What are the key properties of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene?
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene has a molecular weight of 484.49 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]cyclohex-3-en-1-yl]-6-ethoxy-1-benzothiophene is sourced from PubChem (CID 134486769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).