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

C23H22ClF3NO4PS — CID 22889364

IUPAC3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
SMILESCCc1cc(C)cc(Cl)c1-c1c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c2ccccn2)oc1=O
InChIInChI=1S/C23H22ClF3NO4PS/c1-5-15-10-13(2)11-16(24)18(15)19-21(32-33(4,34)30-12-23(25,26)27)14(3)20(31-22(19)29)17-8-6-7-9-28-17/h6-11H,5,12H2,1-4H3
InChIKeyLBRDCFNWXMHUKK-UHFFFAOYSA-N
MW531.92 g/mol
LogP7.10
Rot. Bonds7

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

3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (PubChem CID 22889364) has the molecular formula C23H22ClF3NO4PS and a molecular weight of 531.92 g/mol. Its IUPAC name is 3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
PubChem CID22889364
Molecular FormulaC23H22ClF3NO4PS
Molecular Weight531.92 g/mol
Exact Mass531.06
IUPAC Name3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
SMILESCCc1cc(C)cc(Cl)c1-c1c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c2ccccn2)oc1=O
InChIInChI=1S/C23H22ClF3NO4PS/c1-5-15-10-13(2)11-16(24)18(15)19-21(32-33(4,34)30-12-23(25,26)27)14(3)20(31-22(19)29)17-8-6-7-9-28-17/h6-11H,5,12H2,1-4H3
InChIKeyLBRDCFNWXMHUKK-UHFFFAOYSA-N
XLogP7.10
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 57.10
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-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The IUPAC name of 3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (CID 22889364) is 3-(2-chloro-6-ethyl-4-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-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The canonical SMILES for 3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one is CCc1cc(C)cc(Cl)c1-c1c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c2ccccn2)oc1=O.
What is the InChIKey of 3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The InChIKey is LBRDCFNWXMHUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3NO4PS/c1-5-15-10-13(2)11-16(24)18(15)19-21(32-33(4,34)30-12-23(25,26)27)14(3)20(31-22(19)29)17-8-6-7-9-28-17/h6-11H,5,12H2,1-4H3.
What are the key properties of 3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one has a molecular weight of 531.92 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one is sourced from PubChem (CID 22889364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).