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

C21H23F3O3S — CID 122650074

IUPAC[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(C)c(CC)cc1C(F)(F)F
InChIInChI=1S/C21H23F3O3S/c1-5-14-11-16(21(22,23)24)18(10-13(14)3)26-12-15-17(27-20(25)6-2)8-7-9-19(15)28-4/h7-11H,5-6,12H2,1-4H3
InChIKeyZRJLQDMDXAMGME-UHFFFAOYSA-N
MW412.47 g/mol
LogP6.19
Rot. Bonds7

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

[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122650074) has the molecular formula C21H23F3O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122650074
Molecular FormulaC21H23F3O3S
Molecular Weight412.47 g/mol
Exact Mass412.13
IUPAC Name[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(C)c(CC)cc1C(F)(F)F
InChIInChI=1S/C21H23F3O3S/c1-5-14-11-16(21(22,23)24)18(10-13(14)3)26-12-15-17(27-20(25)6-2)8-7-9-19(15)28-4/h7-11H,5-6,12H2,1-4H3
InChIKeyZRJLQDMDXAMGME-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 56.19
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-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate (CID 122650074) is [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1cc(C)c(CC)cc1C(F)(F)F.
What is the InChIKey of [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is ZRJLQDMDXAMGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3S/c1-5-14-11-16(21(22,23)24)18(10-13(14)3)26-12-15-17(27-20(25)6-2)8-7-9-19(15)28-4/h7-11H,5-6,12H2,1-4H3.
What are the key properties of [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 412.47 g/mol, XLogP of 6.19, 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-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122650074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).