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

C22H20ClF3NO4PS — CID 21335126

IUPAC3-(6-chloro-2,3-dimethylphenyl)-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)c1C
InChIInChI=1S/C22H20ClF3NO4PS/c1-12-8-9-15(23)17(13(12)2)18-20(31-32(4,33)29-11-22(24,25)26)14(3)19(30-21(18)28)16-7-5-6-10-27-16/h5-10H,11H2,1-4H3
InChIKeyOXEPCMPDFOXKCS-UHFFFAOYSA-N
MW517.89 g/mol
LogP6.84
Rot. Bonds6

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

3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (PubChem CID 21335126) has the molecular formula C22H20ClF3NO4PS and a molecular weight of 517.89 g/mol. Its IUPAC name is 3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one
PubChem CID21335126
Molecular FormulaC22H20ClF3NO4PS
Molecular Weight517.89 g/mol
Exact Mass517.05
IUPAC Name3-(6-chloro-2,3-dimethylphenyl)-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)c1C
InChIInChI=1S/C22H20ClF3NO4PS/c1-12-8-9-15(23)17(13(12)2)18-20(31-32(4,33)29-11-22(24,25)26)14(3)19(30-21(18)28)16-7-5-6-10-27-16/h5-10H,11H2,1-4H3
InChIKeyOXEPCMPDFOXKCS-UHFFFAOYSA-N
XLogP6.84
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 56.84
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-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The IUPAC name of 3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one (CID 21335126) is 3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one.
What is the SMILES notation for 3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The canonical SMILES for 3-(6-chloro-2,3-dimethylphenyl)-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)c1C.
What is the InChIKey of 3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
The InChIKey is OXEPCMPDFOXKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3NO4PS/c1-12-8-9-15(23)17(13(12)2)18-20(31-32(4,33)29-11-22(24,25)26)14(3)19(30-21(18)28)16-7-5-6-10-27-16/h5-10H,11H2,1-4H3.
What are the key properties of 3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one?
3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one has a molecular weight of 517.89 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one is sourced from PubChem (CID 21335126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).