ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate

C22H22F6O4S — CID 122603240

IUPACethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
SMILESCCCCOc1ccc(-c2ccc(OC(F)(F)F)c(F)c2SCCC(=O)OCC)c(F)c1F
InChIInChI=1S/C22H22F6O4S/c1-3-5-11-31-15-8-6-13(18(23)19(15)24)14-7-9-16(32-22(26,27)28)20(25)21(14)33-12-10-17(29)30-4-2/h6-9H,3-5,10-12H2,1-2H3
InChIKeyDKPAGBLGOZPJFT-UHFFFAOYSA-N
MW496.47 g/mol
LogP6.89
Rot. Bonds11

About ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate

ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate (PubChem CID 122603240) has the molecular formula C22H22F6O4S and a molecular weight of 496.47 g/mol. Its IUPAC name is ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
PubChem CID122603240
Molecular FormulaC22H22F6O4S
Molecular Weight496.47 g/mol
Exact Mass496.11
IUPAC Nameethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
SMILESCCCCOc1ccc(-c2ccc(OC(F)(F)F)c(F)c2SCCC(=O)OCC)c(F)c1F
InChIInChI=1S/C22H22F6O4S/c1-3-5-11-31-15-8-6-13(18(23)19(15)24)14-7-9-16(32-22(26,27)28)20(25)21(14)33-12-10-17(29)30-4-2/h6-9H,3-5,10-12H2,1-2H3
InChIKeyDKPAGBLGOZPJFT-UHFFFAOYSA-N
XLogP6.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate (CID 122603240) is ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate is CCCCOc1ccc(-c2ccc(OC(F)(F)F)c(F)c2SCCC(=O)OCC)c(F)c1F.
What is the InChIKey of ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The InChIKey is DKPAGBLGOZPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O4S/c1-3-5-11-31-15-8-6-13(18(23)19(15)24)14-7-9-16(32-22(26,27)28)20(25)21(14)33-12-10-17(29)30-4-2/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate?
ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate has a molecular weight of 496.47 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 122603240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).