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

C24H23F3O4S — CID 85472087

IUPAC3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCOc1ccc(-c2csc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H23F3O4S/c1-14-15(2)21(10-6-16(14)7-11-22(28)29)31-12-19-20(13-32-23(19)24(25,26)27)17-4-8-18(30-3)9-5-17/h4-6,8-10,13H,7,11-12H2,1-3H3,(H,28,29)
InChIKeyWVHVZNIYLFWGAA-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.66
Rot. Bonds8

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

3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 85472087) has the molecular formula C24H23F3O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID85472087
Molecular FormulaC24H23F3O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCOc1ccc(-c2csc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H23F3O4S/c1-14-15(2)21(10-6-16(14)7-11-22(28)29)31-12-19-20(13-32-23(19)24(25,26)27)17-4-8-18(30-3)9-5-17/h4-6,8-10,13H,7,11-12H2,1-3H3,(H,28,29)
InChIKeyWVHVZNIYLFWGAA-UHFFFAOYSA-N
XLogP6.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 85472087) is 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is COc1ccc(-c2csc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is WVHVZNIYLFWGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O4S/c1-14-15(2)21(10-6-16(14)7-11-22(28)29)31-12-19-20(13-32-23(19)24(25,26)27)17-4-8-18(30-3)9-5-17/h4-6,8-10,13H,7,11-12H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 464.51 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 85472087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).