3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one

C19H23Cl2F3NO3PS — CID 58674904

IUPAC3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one
SMILESCCc1cc(Cl)cc(Cl)c1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C(C)C)NC1=O
InChIInChI=1S/C19H23Cl2F3NO3PS/c1-6-11-7-12(20)8-13(21)14(11)15-16(18(4,10(2)3)25-17(15)26)28-29(5,30)27-9-19(22,23)24/h7-8,10H,6,9H2,1-5H3,(H,25,26)
InChIKeyLCFPORUXBPHMBA-UHFFFAOYSA-N
MW504.34 g/mol
LogP6.35
Rot. Bonds7

About 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one

3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one (PubChem CID 58674904) has the molecular formula C19H23Cl2F3NO3PS and a molecular weight of 504.34 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one
PubChem CID58674904
Molecular FormulaC19H23Cl2F3NO3PS
Molecular Weight504.34 g/mol
Exact Mass503.05
IUPAC Name3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one
SMILESCCc1cc(Cl)cc(Cl)c1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C(C)C)NC1=O
InChIInChI=1S/C19H23Cl2F3NO3PS/c1-6-11-7-12(20)8-13(21)14(11)15-16(18(4,10(2)3)25-17(15)26)28-29(5,30)27-9-19(22,23)24/h7-8,10H,6,9H2,1-5H3,(H,25,26)
InChIKeyLCFPORUXBPHMBA-UHFFFAOYSA-N
XLogP6.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one?
The IUPAC name of 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one (CID 58674904) is 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one.
What is the SMILES notation for 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one?
The canonical SMILES for 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one is CCc1cc(Cl)cc(Cl)c1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C(C)C)NC1=O.
What is the InChIKey of 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one?
The InChIKey is LCFPORUXBPHMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2F3NO3PS/c1-6-11-7-12(20)8-13(21)14(11)15-16(18(4,10(2)3)25-17(15)26)28-29(5,30)27-9-19(22,23)24/h7-8,10H,6,9H2,1-5H3,(H,25,26).
What are the key properties of 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one?
3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one has a molecular weight of 504.34 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-ethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-5-propan-2-yl-1H-pyrrol-2-one is sourced from PubChem (CID 58674904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).