3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

C26H27F3O3S — CID 10322751

IUPAC3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2CC(C)C)ccc1CCC(=O)O
InChIInChI=1S/C26H27F3O3S/c1-16(2)12-20-14-23(19-4-8-21(9-5-19)26(27,28)29)33-24(20)15-32-22-10-6-18(17(3)13-22)7-11-25(30)31/h4-6,8-10,13-14,16H,7,11-12,15H2,1-3H3,(H,30,31)
InChIKeyIEDBVYNUEABOJX-UHFFFAOYSA-N
MW476.56 g/mol
LogP7.54
Rot. Bonds9

About 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 10322751) has the molecular formula C26H27F3O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID10322751
Molecular FormulaC26H27F3O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2CC(C)C)ccc1CCC(=O)O
InChIInChI=1S/C26H27F3O3S/c1-16(2)12-20-14-23(19-4-8-21(9-5-19)26(27,28)29)33-24(20)15-32-22-10-6-18(17(3)13-22)7-11-25(30)31/h4-6,8-10,13-14,16H,7,11-12,15H2,1-3H3,(H,30,31)
InChIKeyIEDBVYNUEABOJX-UHFFFAOYSA-N
XLogP7.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10158725
CID 10158725
CID 15304942
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CID 21362879
CID 21362879
CID 21362905
CID 21362905
CID 23159951
CID 23159951
CID 42628974
CID 42628974
CID 44439623
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CID 44439624
CID 44439624

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (CID 10322751) is 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2CC(C)C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is IEDBVYNUEABOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3S/c1-16(2)12-20-14-23(19-4-8-21(9-5-19)26(27,28)29)33-24(20)15-32-22-10-6-18(17(3)13-22)7-11-25(30)31/h4-6,8-10,13-14,16H,7,11-12,15H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 476.56 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10322751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).