3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one

C17H20ClF3NO4PS — CID 58385715

IUPAC3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one
SMILESCOc1cc(C)cc(Cl)c1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)NC1=O
InChIInChI=1S/C17H20ClF3NO4PS/c1-9-6-10(18)12(11(7-9)24-4)13-14(16(2,3)22-15(13)23)26-27(5,28)25-8-17(19,20)21/h6-7H,8H2,1-5H3,(H,22,23)
InChIKeyWJRPOCWDCTXTPV-UHFFFAOYSA-N
MW457.84 g/mol
LogP4.81
Rot. Bonds6

About 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one

3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one (PubChem CID 58385715) has the molecular formula C17H20ClF3NO4PS and a molecular weight of 457.84 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one
PubChem CID58385715
Molecular FormulaC17H20ClF3NO4PS
Molecular Weight457.84 g/mol
Exact Mass457.05
IUPAC Name3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one
SMILESCOc1cc(C)cc(Cl)c1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)NC1=O
InChIInChI=1S/C17H20ClF3NO4PS/c1-9-6-10(18)12(11(7-9)24-4)13-14(16(2,3)22-15(13)23)26-27(5,28)25-8-17(19,20)21/h6-7H,8H2,1-5H3,(H,22,23)
InChIKeyWJRPOCWDCTXTPV-UHFFFAOYSA-N
XLogP4.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one?
The IUPAC name of 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one (CID 58385715) is 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one.
What is the SMILES notation for 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one?
The canonical SMILES for 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one is COc1cc(C)cc(Cl)c1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)NC1=O.
What is the InChIKey of 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one?
The InChIKey is WJRPOCWDCTXTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3NO4PS/c1-9-6-10(18)12(11(7-9)24-4)13-14(16(2,3)22-15(13)23)26-27(5,28)25-8-17(19,20)21/h6-7H,8H2,1-5H3,(H,22,23).
What are the key properties of 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one?
3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one has a molecular weight of 457.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one is sourced from PubChem (CID 58385715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).