2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid

C23H21F3O3S — CID 10388201

IUPAC2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(C)COc1cccc(CC(=O)O)c1
InChIInChI=1S/C23H21F3O3S/c1-14-10-20(17-6-8-18(9-7-17)23(24,25)26)30-22(14)15(2)13-29-19-5-3-4-16(11-19)12-21(27)28/h3-11,15H,12-13H2,1-2H3,(H,27,28)
InChIKeySVBPNPKZCAJHSP-UHFFFAOYSA-N
MW434.48 g/mol
LogP6.55
Rot. Bonds7

About 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid

2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid (PubChem CID 10388201) has the molecular formula C23H21F3O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid
PubChem CID10388201
Molecular FormulaC23H21F3O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(C)COc1cccc(CC(=O)O)c1
InChIInChI=1S/C23H21F3O3S/c1-14-10-20(17-6-8-18(9-7-17)23(24,25)26)30-22(14)15(2)13-29-19-5-3-4-16(11-19)12-21(27)28/h3-11,15H,12-13H2,1-2H3,(H,27,28)
InChIKeySVBPNPKZCAJHSP-UHFFFAOYSA-N
XLogP6.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
3-(4-[[3-(4-Ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 85472863
3-[5-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 90644288
3-[5-[[3-(2-Fluoro-5-methoxyphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 137632053
3-(2-Butoxyphenyl)-5-phenylthiophene-2-carboxylic acid
CID 49862999
3-Thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035472
3-[4-[[3-(4-Ethylphenyl)thiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 137657968
3-[5-[[3-[2-(Trifluoromethyl)phenyl]phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 137635143
3-[5-[[3-(2,6-Dimethylphenyl)phenoxy]methyl]thiophen-2-yl]propanoic acid
CID 137652992
US10227360, Example 28
CID 118326498
US10227360, Example 11
CID 118326562
3-[5-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]thiophen-2-yl]pentanoic acid
CID 137635561

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid (CID 10388201) is 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(C)COc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid?
The InChIKey is SVBPNPKZCAJHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O3S/c1-14-10-20(17-6-8-18(9-7-17)23(24,25)26)30-22(14)15(2)13-29-19-5-3-4-16(11-19)12-21(27)28/h3-11,15H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid?
2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid has a molecular weight of 434.48 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 10388201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).