3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one

C21H18ClF3NO4PS — CID 18710433

IUPAC3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
SMILESCc1ccc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c1
InChIInChI=1S/C21H18ClF3NO4PS/c1-12-7-8-15(22)14(10-12)17-19(30-31(3,32)28-11-21(23,24)25)13(2)18(29-20(17)27)16-6-4-5-9-26-16/h4-10H,11H2,1-3H3
InChIKeyGFUYQNUJOHNJJR-UHFFFAOYSA-N
MW503.87 g/mol
LogP6.54
Rot. Bonds6

About 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one

3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (PubChem CID 18710433) has the molecular formula C21H18ClF3NO4PS and a molecular weight of 503.87 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
PubChem CID18710433
Molecular FormulaC21H18ClF3NO4PS
Molecular Weight503.87 g/mol
Exact Mass503.03
IUPAC Name3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
SMILESCc1ccc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c1
InChIInChI=1S/C21H18ClF3NO4PS/c1-12-7-8-15(22)14(10-12)17-19(30-31(3,32)28-11-21(23,24)25)13(2)18(29-20(17)27)16-6-4-5-9-26-16/h4-10H,11H2,1-3H3
InChIKeyGFUYQNUJOHNJJR-UHFFFAOYSA-N
XLogP6.54
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.87
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The IUPAC name of 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (CID 18710433) is 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one.
What is the SMILES notation for 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The canonical SMILES for 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one is Cc1ccc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c1.
What is the InChIKey of 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The InChIKey is GFUYQNUJOHNJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3NO4PS/c1-12-7-8-15(22)14(10-12)17-19(30-31(3,32)28-11-21(23,24)25)13(2)18(29-20(17)27)16-6-4-5-9-26-16/h4-10H,11H2,1-3H3.
What are the key properties of 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one has a molecular weight of 503.87 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one is sourced from PubChem (CID 18710433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).