2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate

C18H19F3O6S — CID 164597235

IUPAC2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCOc1cccc2c(C)c(OC(F)(F)F)c(=O)sc12
InChIInChI=1S/C18H19F3O6S/c1-3-14(22)26-10-8-24-7-9-25-13-6-4-5-12-11(2)15(27-18(19,20)21)17(23)28-16(12)13/h4-6H,3,7-10H2,1-2H3
InChIKeyBDQOYYUBMAIQNP-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.82
Rot. Bonds9

About 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate

2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate (PubChem CID 164597235) has the molecular formula C18H19F3O6S and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate
PubChem CID164597235
Molecular FormulaC18H19F3O6S
Molecular Weight420.41 g/mol
Exact Mass420.09
IUPAC Name2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCOc1cccc2c(C)c(OC(F)(F)F)c(=O)sc12
InChIInChI=1S/C18H19F3O6S/c1-3-14(22)26-10-8-24-7-9-25-13-6-4-5-12-11(2)15(27-18(19,20)21)17(23)28-16(12)13/h4-6H,3,7-10H2,1-2H3
InChIKeyBDQOYYUBMAIQNP-UHFFFAOYSA-N
XLogP3.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate?
The IUPAC name of 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate (CID 164597235) is 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate.
What is the SMILES notation for 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate?
The canonical SMILES for 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate is CCC(=O)OCCOCCOc1cccc2c(C)c(OC(F)(F)F)c(=O)sc12.
What is the InChIKey of 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate?
The InChIKey is BDQOYYUBMAIQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O6S/c1-3-14(22)26-10-8-24-7-9-25-13-6-4-5-12-11(2)15(27-18(19,20)21)17(23)28-16(12)13/h4-6H,3,7-10H2,1-2H3.
What are the key properties of 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate?
2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate has a molecular weight of 420.41 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate is sourced from PubChem (CID 164597235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).