2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid

C25H31F3O4S — CID 11397569

IUPAC2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid
SMILESCCCC(CCC)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C25H31F3O4S/c1-4-12-24(13-5-2,16-32-20-8-6-19(7-9-20)25(26,27)28)17-33-21-10-11-22(18(3)14-21)31-15-23(29)30/h6-11,14H,4-5,12-13,15-17H2,1-3H3,(H,29,30)
InChIKeyNYKILRIQLNWWSH-UHFFFAOYSA-N
MW484.58 g/mol
LogP7.23
Rot. Bonds13

About 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid (PubChem CID 11397569) has the molecular formula C25H31F3O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid
PubChem CID11397569
Molecular FormulaC25H31F3O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid
SMILESCCCC(CCC)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C25H31F3O4S/c1-4-12-24(13-5-2,16-32-20-8-6-19(7-9-20)25(26,27)28)17-33-21-10-11-22(18(3)14-21)31-15-23(29)30/h6-11,14H,4-5,12-13,15-17H2,1-3H3,(H,29,30)
InChIKeyNYKILRIQLNWWSH-UHFFFAOYSA-N
XLogP7.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 57.23
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-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid (CID 11397569) is 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid is CCCC(CCC)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid?
The InChIKey is NYKILRIQLNWWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O4S/c1-4-12-24(13-5-2,16-32-20-8-6-19(7-9-20)25(26,27)28)17-33-21-10-11-22(18(3)14-21)31-15-23(29)30/h6-11,14H,4-5,12-13,15-17H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid has a molecular weight of 484.58 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11397569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).