[2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate

C20H20F4O3S — CID 122649076

IUPAC[2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H20F4O3S/c1-4-12-9-14(20(22,23)24)17(10-15(12)21)26-11-13-16(27-19(25)5-2)7-6-8-18(13)28-3/h6-10H,4-5,11H2,1-3H3
InChIKeyYQHMWPKLNQDHHW-UHFFFAOYSA-N
MW416.44 g/mol
LogP6.02
Rot. Bonds7

About [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate

[2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122649076) has the molecular formula C20H20F4O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122649076
Molecular FormulaC20H20F4O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name[2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C(F)(F)F
InChIInChI=1S/C20H20F4O3S/c1-4-12-9-14(20(22,23)24)17(10-15(12)21)26-11-13-16(27-19(25)5-2)7-6-8-18(13)28-3/h6-10H,4-5,11H2,1-3H3
InChIKeyYQHMWPKLNQDHHW-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate (CID 122649076) is [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C(F)(F)F.
What is the InChIKey of [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is YQHMWPKLNQDHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4O3S/c1-4-12-9-14(20(22,23)24)17(10-15(12)21)26-11-13-16(27-19(25)5-2)7-6-8-18(13)28-3/h6-10H,4-5,11H2,1-3H3.
What are the key properties of [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
[2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 416.44 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122649076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).