3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C23H20ClF3O3S — CID 85471958

IUPAC3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)c1C
InChIInChI=1S/C23H20ClF3O3S/c1-13-14(2)20(9-5-15(13)6-10-21(28)29)30-11-18-19(12-31-22(18)23(25,26)27)16-3-7-17(24)8-4-16/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,28,29)
InChIKeyCMKPIKCQWCUHFM-UHFFFAOYSA-N
MW468.92 g/mol
LogP7.30
Rot. Bonds7

About 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 85471958) has the molecular formula C23H20ClF3O3S and a molecular weight of 468.92 g/mol. Its IUPAC name is 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID85471958
Molecular FormulaC23H20ClF3O3S
Molecular Weight468.92 g/mol
Exact Mass468.08
IUPAC Name3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)c1C
InChIInChI=1S/C23H20ClF3O3S/c1-13-14(2)20(9-5-15(13)6-10-21(28)29)30-11-18-19(12-31-22(18)23(25,26)27)16-3-7-17(24)8-4-16/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,28,29)
InChIKeyCMKPIKCQWCUHFM-UHFFFAOYSA-N
XLogP7.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 85471958) is 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)c1C.
What is the InChIKey of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is CMKPIKCQWCUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3O3S/c1-13-14(2)20(9-5-15(13)6-10-21(28)29)30-11-18-19(12-31-22(18)23(25,26)27)16-3-7-17(24)8-4-16/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 468.92 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 85471958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).