ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate

C23H27F3O5S — CID 59001970

IUPACethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC[C@@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C
InChIInChI=1S/C23H27F3O5S/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2/h6-12,19H,4-5,13-15H2,1-3H3/t19-/m1/s1
InChIKeyNQYIEPYFPRQAPG-LJQANCHMSA-N
MW472.53 g/mol
LogP5.53
Rot. Bonds12

About ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 59001970) has the molecular formula C23H27F3O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
PubChem CID59001970
Molecular FormulaC23H27F3O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Nameethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC[C@@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C
InChIInChI=1S/C23H27F3O5S/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2/h6-12,19H,4-5,13-15H2,1-3H3/t19-/m1/s1
InChIKeyNQYIEPYFPRQAPG-LJQANCHMSA-N
XLogP5.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate (CID 59001970) is ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SC[C@@H](COc2ccc(C(F)(F)F)cc2)OCC)cc1C.
What is the InChIKey of ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
The InChIKey is NQYIEPYFPRQAPG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27F3O5S/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2/h6-12,19H,4-5,13-15H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 472.53 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 59001970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).