2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate

C20H23F3O5S — CID 164597270

IUPAC2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate
SMILESCc1c(CC(F)(F)F)c(=O)oc2cc(SCCOCCOC(=O)C(C)C)ccc12
InChIInChI=1S/C20H23F3O5S/c1-12(2)18(24)27-7-6-26-8-9-29-14-4-5-15-13(3)16(11-20(21,22)23)19(25)28-17(15)10-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyNPIGEERAXUDEDD-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.51
Rot. Bonds9

About 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate

2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate (PubChem CID 164597270) has the molecular formula C20H23F3O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate
PubChem CID164597270
Molecular FormulaC20H23F3O5S
Molecular Weight432.46 g/mol
Exact Mass432.12
IUPAC Name2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate
SMILESCc1c(CC(F)(F)F)c(=O)oc2cc(SCCOCCOC(=O)C(C)C)ccc12
InChIInChI=1S/C20H23F3O5S/c1-12(2)18(24)27-7-6-26-8-9-29-14-4-5-15-13(3)16(11-20(21,22)23)19(25)28-17(15)10-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyNPIGEERAXUDEDD-UHFFFAOYSA-N
XLogP4.51
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate (CID 164597270) is 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate is Cc1c(CC(F)(F)F)c(=O)oc2cc(SCCOCCOC(=O)C(C)C)ccc12.
What is the InChIKey of 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate?
The InChIKey is NPIGEERAXUDEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O5S/c1-12(2)18(24)27-7-6-26-8-9-29-14-4-5-15-13(3)16(11-20(21,22)23)19(25)28-17(15)10-14/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate?
2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate has a molecular weight of 432.46 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)chromen-7-yl]sulfanylethoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 164597270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).