2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid

C26H25F3O4S — CID 10300056

IUPAC2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid
SMILESCCCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C26H25F3O4S/c1-3-4-19-14-22(10-12-24(19)33-16-25(30)31)34-21-9-11-23(17(2)13-21)32-15-18-5-7-20(8-6-18)26(27,28)29/h5-14H,3-4,15-16H2,1-2H3,(H,30,31)
InChIKeyAKZYUWNSBBOTRW-UHFFFAOYSA-N
MW490.54 g/mol
LogP7.16
Rot. Bonds10

About 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid

2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid (PubChem CID 10300056) has the molecular formula C26H25F3O4S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid
PubChem CID10300056
Molecular FormulaC26H25F3O4S
Molecular Weight490.54 g/mol
Exact Mass490.14
IUPAC Name2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid
SMILESCCCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C26H25F3O4S/c1-3-4-19-14-22(10-12-24(19)33-16-25(30)31)34-21-9-11-23(17(2)13-21)32-15-18-5-7-20(8-6-18)26(27,28)29/h5-14H,3-4,15-16H2,1-2H3,(H,30,31)
InChIKeyAKZYUWNSBBOTRW-UHFFFAOYSA-N
XLogP7.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid (CID 10300056) is 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid is CCCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid?
The InChIKey is AKZYUWNSBBOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O4S/c1-3-4-19-14-22(10-12-24(19)33-16-25(30)31)34-21-9-11-23(17(2)13-21)32-15-18-5-7-20(8-6-18)26(27,28)29/h5-14H,3-4,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid?
2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid has a molecular weight of 490.54 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]acetic acid is sourced from PubChem (CID 10300056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).