2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid

C25H23F3O4S — CID 10162597

IUPAC2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(OCC(=O)O)c(C)c2)ccc1OCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3O4S/c1-16-13-20(33-21-8-10-23(17(2)14-21)32-15-24(29)30)7-9-22(16)31-12-11-18-3-5-19(6-4-18)25(26,27)28/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,30)
InChIKeyLQIMCSVWYZKRJZ-UHFFFAOYSA-N
MW476.52 g/mol
LogP6.56
Rot. Bonds9

About 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid (PubChem CID 10162597) has the molecular formula C25H23F3O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid
PubChem CID10162597
Molecular FormulaC25H23F3O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Name2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(OCC(=O)O)c(C)c2)ccc1OCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3O4S/c1-16-13-20(33-21-8-10-23(17(2)14-21)32-15-24(29)30)7-9-22(16)31-12-11-18-3-5-19(6-4-18)25(26,27)28/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,30)
InChIKeyLQIMCSVWYZKRJZ-UHFFFAOYSA-N
XLogP6.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid (CID 10162597) is 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid is Cc1cc(Sc2ccc(OCC(=O)O)c(C)c2)ccc1OCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid?
The InChIKey is LQIMCSVWYZKRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O4S/c1-16-13-20(33-21-8-10-23(17(2)14-21)32-15-24(29)30)7-9-22(16)31-12-11-18-3-5-19(6-4-18)25(26,27)28/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid has a molecular weight of 476.52 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10162597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).