ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate

C19H19F3O4S — CID 20536125

IUPACethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Sc2ccc(C(F)(F)F)cc2OC)cc1
InChIInChI=1S/C19H19F3O4S/c1-3-25-18(23)10-11-26-14-5-7-15(8-6-14)27-17-9-4-13(19(20,21)22)12-16(17)24-2/h4-9,12H,3,10-11H2,1-2H3
InChIKeyOOMRAHBUKNDESV-UHFFFAOYSA-N
MW400.42 g/mol
LogP5.20
Rot. Bonds8

About ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate

ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate (PubChem CID 20536125) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
PubChem CID20536125
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Nameethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Sc2ccc(C(F)(F)F)cc2OC)cc1
InChIInChI=1S/C19H19F3O4S/c1-3-25-18(23)10-11-26-14-5-7-15(8-6-14)27-17-9-4-13(19(20,21)22)12-16(17)24-2/h4-9,12H,3,10-11H2,1-2H3
InChIKeyOOMRAHBUKNDESV-UHFFFAOYSA-N
XLogP5.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The IUPAC name of ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate (CID 20536125) is ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate is CCOC(=O)CCOc1ccc(Sc2ccc(C(F)(F)F)cc2OC)cc1.
What is the InChIKey of ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The InChIKey is OOMRAHBUKNDESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-3-25-18(23)10-11-26-14-5-7-15(8-6-14)27-17-9-4-13(19(20,21)22)12-16(17)24-2/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate has a molecular weight of 400.42 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate is sourced from PubChem (CID 20536125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).