2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane

C23H23F3O3S — CID 22314040

IUPAC2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane
SMILESCc1sc2cc(OCCOC3CCCCO3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3O3S/c1-15-22(16-5-7-17(8-6-16)23(24,25)26)19-10-9-18(14-20(19)30-15)27-12-13-29-21-4-2-3-11-28-21/h5-10,14,21H,2-4,11-13H2,1H3
InChIKeyUYUOYPOFITUZJP-UHFFFAOYSA-N
MW436.50 g/mol
LogP6.82
Rot. Bonds6

About 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane

2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane (PubChem CID 22314040) has the molecular formula C23H23F3O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane
PubChem CID22314040
Molecular FormulaC23H23F3O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane
SMILESCc1sc2cc(OCCOC3CCCCO3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3O3S/c1-15-22(16-5-7-17(8-6-16)23(24,25)26)19-10-9-18(14-20(19)30-15)27-12-13-29-21-4-2-3-11-28-21/h5-10,14,21H,2-4,11-13H2,1H3
InChIKeyUYUOYPOFITUZJP-UHFFFAOYSA-N
XLogP6.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole
CID 44202213
3-Ethoxy-4,6-difluorodibenzothiophene
CID 118451709
3-(4-Fluorophenyl)-6-methoxy-2-(4-methoxyphenoxyl)benzo[b]thiophene
CID 90111334
2-[2,3-Difluoro-4'-methoxy-(1,1'-biphenyl)-4-yl]benzo[b]thiophene
CID 167296286
3-[4-(Methoxymethyl)phenyl]-2-(4-methoxyphenyl)-1-benzothiophene
CID 156602560
2-(3-Methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene
CID 156602574
{6-[4-(4-Trifluoromethyl-benzyloxy)-benzyloxy]-benzo[b]thiophen-3-yl}-acetic acid methyl ester
CID 20770853
2-(4-Tert-butoxyphenyl)-7-fluoro-6-methoxybenzo[b]thiophene
CID 21182686
2-[2-Methyl-3-(4-trifluoromethyl-phenyl)-benzo[b]thiophen-6-yloxy]-ethanol
CID 22313924
6-(4-Bromo-butoxy)-2-methyl-3-(4-trifluoromethyl-phenyl)-benzo[b]thiophene
CID 22314148
2-[(2,5-Dimethylphenyl)methyl]-6-(2-fluoroethoxy)-1-benzothiophene
CID 58242527
6-(Difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene
CID 58242560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane?
The IUPAC name of 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane (CID 22314040) is 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane.
What is the SMILES notation for 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane?
The canonical SMILES for 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane is Cc1sc2cc(OCCOC3CCCCO3)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane?
The InChIKey is UYUOYPOFITUZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O3S/c1-15-22(16-5-7-17(8-6-16)23(24,25)26)19-10-9-18(14-20(19)30-15)27-12-13-29-21-4-2-3-11-28-21/h5-10,14,21H,2-4,11-13H2,1H3.
What are the key properties of 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane?
2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane has a molecular weight of 436.50 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethoxy]oxane is sourced from PubChem (CID 22314040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).