2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid

C25H23F3O5S — CID 10174350

IUPAC2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3O5S/c1-16-11-23(22(31-2)12-21(16)33-14-24(29)30)34-15-18-5-9-20(10-6-18)32-13-17-3-7-19(8-4-17)25(26,27)28/h3-12H,13-15H2,1-2H3,(H,29,30)
InChIKeyONKOHQZZVMTPOM-UHFFFAOYSA-N
MW492.52 g/mol
LogP6.36
Rot. Bonds10

About 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid

2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10174350) has the molecular formula C25H23F3O5S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10174350
Molecular FormulaC25H23F3O5S
Molecular Weight492.52 g/mol
Exact Mass492.12
IUPAC Name2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3O5S/c1-16-11-23(22(31-2)12-21(16)33-14-24(29)30)34-15-18-5-9-20(10-6-18)32-13-17-3-7-19(8-4-17)25(26,27)28/h3-12H,13-15H2,1-2H3,(H,29,30)
InChIKeyONKOHQZZVMTPOM-UHFFFAOYSA-N
XLogP6.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid (CID 10174350) is 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is ONKOHQZZVMTPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O5S/c1-16-11-23(22(31-2)12-21(16)33-14-24(29)30)34-15-18-5-9-20(10-6-18)32-13-17-3-7-19(8-4-17)25(26,27)28/h3-12H,13-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid?
2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 492.52 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).