ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate

C20H17F2NO5S — CID 10002266

IUPACethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(SCCN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C20H17F2NO5S/c1-2-27-17(24)11-28-18-15(21)9-12(10-16(18)22)29-8-7-23-19(25)13-5-3-4-6-14(13)20(23)26/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyTUKZWSDOTQXLIR-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.30
Rot. Bonds8

About ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate

ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate (PubChem CID 10002266) has the molecular formula C20H17F2NO5S and a molecular weight of 421.42 g/mol. Its IUPAC name is ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate
PubChem CID10002266
Molecular FormulaC20H17F2NO5S
Molecular Weight421.42 g/mol
Exact Mass421.08
IUPAC Nameethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(SCCN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C20H17F2NO5S/c1-2-27-17(24)11-28-18-15(21)9-12(10-16(18)22)29-8-7-23-19(25)13-5-3-4-6-14(13)20(23)26/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyTUKZWSDOTQXLIR-UHFFFAOYSA-N
XLogP3.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate (CID 10002266) is ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate is CCOC(=O)COc1c(F)cc(SCCN2C(=O)c3ccccc3C2=O)cc1F.
What is the InChIKey of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
The InChIKey is TUKZWSDOTQXLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO5S/c1-2-27-17(24)11-28-18-15(21)9-12(10-16(18)22)29-8-7-23-19(25)13-5-3-4-6-14(13)20(23)26/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate has a molecular weight of 421.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-2,6-difluorophenoxy]acetate is sourced from PubChem (CID 10002266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).