ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate

C19H18ClF3O3S — CID 131713482

IUPACethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C
InChIInChI=1S/C19H18ClF3O3S/c1-4-25-18(24)12(3)27-17-10-14(7-5-11(17)2)26-16-8-6-13(9-15(16)20)19(21,22)23/h5-10,12H,4H2,1-3H3
InChIKeyQGZIFXTZKNYCTP-UHFFFAOYSA-N
MW418.86 g/mol
LogP6.50
Rot. Bonds6

About ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate

ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate (PubChem CID 131713482) has the molecular formula C19H18ClF3O3S and a molecular weight of 418.86 g/mol. Its IUPAC name is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate
PubChem CID131713482
Molecular FormulaC19H18ClF3O3S
Molecular Weight418.86 g/mol
Exact Mass418.06
IUPAC Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C
InChIInChI=1S/C19H18ClF3O3S/c1-4-25-18(24)12(3)27-17-10-14(7-5-11(17)2)26-16-8-6-13(9-15(16)20)19(21,22)23/h5-10,12H,4H2,1-3H3
InChIKeyQGZIFXTZKNYCTP-UHFFFAOYSA-N
XLogP6.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate (CID 131713482) is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C.
What is the InChIKey of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate?
The InChIKey is QGZIFXTZKNYCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O3S/c1-4-25-18(24)12(3)27-17-10-14(7-5-11(17)2)26-16-8-6-13(9-15(16)20)19(21,22)23/h5-10,12H,4H2,1-3H3.
What are the key properties of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate?
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate has a molecular weight of 418.86 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate is sourced from PubChem (CID 131713482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).