2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid

C25H27F3O5S — CID 11375383

IUPAC2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid
SMILESCOCCC(CCOc1ccc(OCC(=O)O)c(C)c1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C25H27F3O5S/c1-15-12-19(5-7-21(15)33-14-23(29)30)32-11-9-17(8-10-31-3)24-16(2)20-6-4-18(25(26,27)28)13-22(20)34-24/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,29,30)
InChIKeyIOJUPKZESHJIMF-UHFFFAOYSA-N
MW496.55 g/mol
LogP6.59
Rot. Bonds11

About 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid

2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid (PubChem CID 11375383) has the molecular formula C25H27F3O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid
PubChem CID11375383
Molecular FormulaC25H27F3O5S
Molecular Weight496.55 g/mol
Exact Mass496.15
IUPAC Name2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid
SMILESCOCCC(CCOc1ccc(OCC(=O)O)c(C)c1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C25H27F3O5S/c1-15-12-19(5-7-21(15)33-14-23(29)30)32-11-9-17(8-10-31-3)24-16(2)20-6-4-18(25(26,27)28)13-22(20)34-24/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,29,30)
InChIKeyIOJUPKZESHJIMF-UHFFFAOYSA-N
XLogP6.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid (CID 11375383) is 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid is COCCC(CCOc1ccc(OCC(=O)O)c(C)c1)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid?
The InChIKey is IOJUPKZESHJIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O5S/c1-15-12-19(5-7-21(15)33-14-23(29)30)32-11-9-17(8-10-31-3)24-16(2)20-6-4-18(25(26,27)28)13-22(20)34-24/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid?
2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid has a molecular weight of 496.55 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methoxy-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]pentoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11375383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).