2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C27H20F3O3S+ — CID 169051027

IUPAC2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2c(C)cc3ccccc32)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H20F3O3S/c1-4-26(3,21-12-14-22(15-13-21)32-27(28,29)30)33-25(31)20-9-7-10-23(17-20)34-18(2)16-19-8-5-6-11-24(19)34/h1,5-17H,2-3H3/q+1
InChIKeyFBPHGCZIEXXZJD-UHFFFAOYSA-N
MW481.52 g/mol
LogP7.49
Rot. Bonds5

About 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169051027) has the molecular formula C27H20F3O3S+ and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169051027
Molecular FormulaC27H20F3O3S+
Molecular Weight481.52 g/mol
Exact Mass481.11
IUPAC Name2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2c(C)cc3ccccc32)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H20F3O3S/c1-4-26(3,21-12-14-22(15-13-21)32-27(28,29)30)33-25(31)20-9-7-10-23(17-20)34-18(2)16-19-8-5-6-11-24(19)34/h1,5-17H,2-3H3/q+1
InChIKeyFBPHGCZIEXXZJD-UHFFFAOYSA-N
XLogP7.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169050909
2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017803
2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050679
2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051381
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
2-cyclohexylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050915
2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017699
2-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 70481934
ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 151326809
(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050844
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 4963798
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169051027) is 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate is C#CC(C)(OC(=O)c1cccc(-[s+]2c(C)cc3ccccc32)c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is FBPHGCZIEXXZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3O3S/c1-4-26(3,21-12-14-22(15-13-21)32-27(28,29)30)33-25(31)20-9-7-10-23(17-20)34-18(2)16-19-8-5-6-11-24(19)34/h1,5-17H,2-3H3/q+1.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 481.52 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169051027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).