2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

C29H28F3O3S+ — CID 169017887

IUPAC2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H28F3O3S/c1-18-14-23(36-17-20(3)24-8-6-7-9-25(24)36)15-19(2)27(18)34-16-26(33)35-28(4,5)21-10-12-22(13-11-21)29(30,31)32/h6-15,17H,16H2,1-5H3/q+1
InChIKeyWAVSNRQQILRDJW-UHFFFAOYSA-N
MW513.60 g/mol
LogP8.38
Rot. Bonds6

About 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (PubChem CID 169017887) has the molecular formula C29H28F3O3S+ and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
PubChem CID169017887
Molecular FormulaC29H28F3O3S+
Molecular Weight513.60 g/mol
Exact Mass513.17
IUPAC Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H28F3O3S/c1-18-14-23(36-17-20(3)24-8-6-7-9-25(24)36)15-19(2)27(18)34-16-26(33)35-28(4,5)21-10-12-22(13-11-21)29(30,31)32/h6-15,17H,16H2,1-5H3/q+1
InChIKeyWAVSNRQQILRDJW-UHFFFAOYSA-N
XLogP8.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017540
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 169017334
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051090
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050993
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017123
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate
CID 169017295
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (CID 169017887) is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is Cc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The InChIKey is WAVSNRQQILRDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3O3S/c1-18-14-23(36-17-20(3)24-8-6-7-9-25(24)36)15-19(2)27(18)34-16-26(33)35-28(4,5)21-10-12-22(13-11-21)29(30,31)32/h6-15,17H,16H2,1-5H3/q+1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate has a molecular weight of 513.60 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169017887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).