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

C21H17Cl2F3NO4PS — CID 18736213

IUPAC3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
SMILESCc1cc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c(Cl)c1
InChIInChI=1S/C21H17Cl2F3NO4PS/c1-11-8-13(22)16(14(23)9-11)17-19(31-32(3,33)29-10-21(24,25)26)12(2)18(30-20(17)28)15-6-4-5-7-27-15/h4-9H,10H2,1-3H3
InChIKeyNGKZXNHGJARECH-UHFFFAOYSA-N
MW538.31 g/mol
LogP7.19
Rot. Bonds6

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

3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (PubChem CID 18736213) has the molecular formula C21H17Cl2F3NO4PS and a molecular weight of 538.31 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
PubChem CID18736213
Molecular FormulaC21H17Cl2F3NO4PS
Molecular Weight538.31 g/mol
Exact Mass536.99
IUPAC Name3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
SMILESCc1cc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c(Cl)c1
InChIInChI=1S/C21H17Cl2F3NO4PS/c1-11-8-13(22)16(14(23)9-11)17-19(31-32(3,33)29-10-21(24,25)26)12(2)18(30-20(17)28)15-6-4-5-7-27-15/h4-9H,10H2,1-3H3
InChIKeyNGKZXNHGJARECH-UHFFFAOYSA-N
XLogP7.19
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.31
LogP ≤ 57.19
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-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The IUPAC name of 3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (CID 18736213) is 3-(2,6-dichloro-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-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The canonical SMILES for 3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one is Cc1cc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c(Cl)c1.
What is the InChIKey of 3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The InChIKey is NGKZXNHGJARECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3NO4PS/c1-11-8-13(22)16(14(23)9-11)17-19(31-32(3,33)29-10-21(24,25)26)12(2)18(30-20(17)28)15-6-4-5-7-27-15/h4-9H,10H2,1-3H3.
What are the key properties of 3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one has a molecular weight of 538.31 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one is sourced from PubChem (CID 18736213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).