[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

C32H26F3O5S+ — CID 169017311

IUPAC[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(C(F)(F)F)cc2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C32H26F3O5S/c1-31(2,21-13-15-22(16-14-21)32(33,34)35)40-29(36)19-39-30(37)20-12-17-25(38-3)28(18-20)41-26-10-6-4-8-23(26)24-9-5-7-11-27(24)41/h4-18H,19H2,1-3H3/q+1
InChIKeyIIZOWRUGWNCAJG-UHFFFAOYSA-N
MW579.62 g/mol
LogP8.39
Rot. Bonds7

About [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (PubChem CID 169017311) has the molecular formula C32H26F3O5S+ and a molecular weight of 579.62 g/mol. Its IUPAC name is [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
PubChem CID169017311
Molecular FormulaC32H26F3O5S+
Molecular Weight579.62 g/mol
Exact Mass579.14
IUPAC Name[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(C(F)(F)F)cc2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C32H26F3O5S/c1-31(2,21-13-15-22(16-14-21)32(33,34)35)40-29(36)19-39-30(37)20-12-17-25(38-3)28(18-20)41-26-10-6-4-8-23(26)24-9-5-7-11-27(24)41/h4-18H,19H2,1-3H3/q+1
InChIKeyIIZOWRUGWNCAJG-UHFFFAOYSA-N
XLogP8.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate
CID 58007831
Ethyl 2-[4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
CID 66884022
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712468
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
CID 122705360
Ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
CID 135145258
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
CID 140636024
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
CID 149359753
[5-[2-[2-(3-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017030
[5-[2-[1-(3-Fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017094
2-[4-(Trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017157
[2-Methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (CID 169017311) is [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(C(F)(F)F)cc2)cc1-[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The InChIKey is IIZOWRUGWNCAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3O5S/c1-31(2,21-13-15-22(16-14-21)32(33,34)35)40-29(36)19-39-30(37)20-12-17-25(38-3)28(18-20)41-26-10-6-4-8-23(26)24-9-5-7-11-27(24)41/h4-18H,19H2,1-3H3/q+1.
What are the key properties of [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate has a molecular weight of 579.62 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is sourced from PubChem (CID 169017311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).