3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one

C22H27Cl2F3NO4PS — CID 59533780

IUPAC3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOC1(C)CCC2(CC1)NC(=O)C(c1c(C)cc(Cl)cc1Cl)=C2OP(C)(=S)OCC(F)(F)F
InChIInChI=1S/C22H27Cl2F3NO4PS/c1-5-30-20(3)6-8-21(9-7-20)18(32-33(4,34)31-12-22(25,26)27)17(19(29)28-21)16-13(2)10-14(23)11-15(16)24/h10-11H,5-9,12H2,1-4H3,(H,28,29)
InChIKeyWVFYLKOOFDZFCT-UHFFFAOYSA-N
MW560.40 g/mol
LogP6.79
Rot. Bonds7

About 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one

3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59533780) has the molecular formula C22H27Cl2F3NO4PS and a molecular weight of 560.40 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID59533780
Molecular FormulaC22H27Cl2F3NO4PS
Molecular Weight560.40 g/mol
Exact Mass559.07
IUPAC Name3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOC1(C)CCC2(CC1)NC(=O)C(c1c(C)cc(Cl)cc1Cl)=C2OP(C)(=S)OCC(F)(F)F
InChIInChI=1S/C22H27Cl2F3NO4PS/c1-5-30-20(3)6-8-21(9-7-20)18(32-33(4,34)31-12-22(25,26)27)17(19(29)28-21)16-13(2)10-14(23)11-15(16)24/h10-11H,5-9,12H2,1-4H3,(H,28,29)
InChIKeyWVFYLKOOFDZFCT-UHFFFAOYSA-N
XLogP6.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 56.79
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-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one (CID 59533780) is 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one is CCOC1(C)CCC2(CC1)NC(=O)C(c1c(C)cc(Cl)cc1Cl)=C2OP(C)(=S)OCC(F)(F)F.
What is the InChIKey of 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is WVFYLKOOFDZFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2F3NO4PS/c1-5-30-20(3)6-8-21(9-7-20)18(32-33(4,34)31-12-22(25,26)27)17(19(29)28-21)16-13(2)10-14(23)11-15(16)24/h10-11H,5-9,12H2,1-4H3,(H,28,29).
What are the key properties of 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 560.40 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59533780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).