2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid

C23H21F3O4S — CID 58370281

IUPAC2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid
SMILESCC(Oc1c(C(=O)CC(C)(C)C(=O)O)sc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O4S/c1-13(14-8-10-15(11-9-14)23(24,25)26)30-19-16-6-4-5-7-18(16)31-20(19)17(27)12-22(2,3)21(28)29/h4-11,13H,12H2,1-3H3,(H,28,29)
InChIKeyMVJMVCVOCWZWHW-UHFFFAOYSA-N
MW450.48 g/mol
LogP6.74
Rot. Bonds7

About 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid

2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid (PubChem CID 58370281) has the molecular formula C23H21F3O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid
PubChem CID58370281
Molecular FormulaC23H21F3O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid
SMILESCC(Oc1c(C(=O)CC(C)(C)C(=O)O)sc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O4S/c1-13(14-8-10-15(11-9-14)23(24,25)26)30-19-16-6-4-5-7-18(16)31-20(19)17(27)12-22(2,3)21(28)29/h4-11,13H,12H2,1-3H3,(H,28,29)
InChIKeyMVJMVCVOCWZWHW-UHFFFAOYSA-N
XLogP6.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 44556579
3-(4-propan-2-ylphenoxy)-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
CID 167478341
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 56599940
3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
CID 102576238
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid
CID 66701265
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
4,4-difluoro-2,2-dimethyl-4-(4-propan-2-ylphenyl)butanoic acid
CID 65297789
propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 154301993

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid (CID 58370281) is 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid is CC(Oc1c(C(=O)CC(C)(C)C(=O)O)sc2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid?
The InChIKey is MVJMVCVOCWZWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4S/c1-13(14-8-10-15(11-9-14)23(24,25)26)30-19-16-6-4-5-7-18(16)31-20(19)17(27)12-22(2,3)21(28)29/h4-11,13H,12H2,1-3H3,(H,28,29).
What are the key properties of 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid?
2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid has a molecular weight of 450.48 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]ethoxy]-1-benzothiophen-2-yl]butanoic acid is sourced from PubChem (CID 58370281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).