2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate

C19H23FO6S — CID 164525172

IUPAC2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSCCOCCOc1cc(=O)oc2c(F)cccc12
InChIInChI=1S/C19H23FO6S/c1-13(2)19(22)25-9-11-27-10-8-23-6-7-24-16-12-17(21)26-18-14(16)4-3-5-15(18)20/h3-5,12-13H,6-11H2,1-2H3
InChIKeyAVIPYNDGSLHUMD-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.26
Rot. Bonds11

About 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate

2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate (PubChem CID 164525172) has the molecular formula C19H23FO6S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate
PubChem CID164525172
Molecular FormulaC19H23FO6S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSCCOCCOc1cc(=O)oc2c(F)cccc12
InChIInChI=1S/C19H23FO6S/c1-13(2)19(22)25-9-11-27-10-8-23-6-7-24-16-12-17(21)26-18-14(16)4-3-5-15(18)20/h3-5,12-13H,6-11H2,1-2H3
InChIKeyAVIPYNDGSLHUMD-UHFFFAOYSA-N
XLogP3.26
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate (CID 164525172) is 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate is CC(C)C(=O)OCCSCCOCCOc1cc(=O)oc2c(F)cccc12.
What is the InChIKey of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate?
The InChIKey is AVIPYNDGSLHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO6S/c1-13(2)19(22)25-9-11-27-10-8-23-6-7-24-16-12-17(21)26-18-14(16)4-3-5-15(18)20/h3-5,12-13H,6-11H2,1-2H3.
What are the key properties of 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate?
2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate has a molecular weight of 398.45 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(8-fluoro-2-oxochromen-4-yl)oxyethoxy]ethylsulfanyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 164525172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).