2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid

C26H25F3O5S — CID 11225910

IUPAC2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C26H25F3O5S/c1-18-13-23(11-12-24(18)34-16-25(30)31)35-17-22(32-14-19-5-3-2-4-6-19)15-33-21-9-7-20(8-10-21)26(27,28)29/h2-13,22H,14-17H2,1H3,(H,30,31)
InChIKeyMOYBWNXSKZNSDG-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.23
Rot. Bonds12

About 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid (PubChem CID 11225910) has the molecular formula C26H25F3O5S and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid
PubChem CID11225910
Molecular FormulaC26H25F3O5S
Molecular Weight506.54 g/mol
Exact Mass506.14
IUPAC Name2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C26H25F3O5S/c1-18-13-23(11-12-24(18)34-16-25(30)31)35-17-22(32-14-19-5-3-2-4-6-19)15-33-21-9-7-20(8-10-21)26(27,28)29/h2-13,22H,14-17H2,1H3,(H,30,31)
InChIKeyMOYBWNXSKZNSDG-UHFFFAOYSA-N
XLogP6.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid (CID 11225910) is 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid is Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid?
The InChIKey is MOYBWNXSKZNSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O5S/c1-18-13-23(11-12-24(18)34-16-25(30)31)35-17-22(32-14-19-5-3-2-4-6-19)15-33-21-9-7-20(8-10-21)26(27,28)29/h2-13,22H,14-17H2,1H3,(H,30,31).
What are the key properties of 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid has a molecular weight of 506.54 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11225910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).