3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione

C20H17ClFNO2S — CID 110544215

IUPAC3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17ClFNO2S/c1-12(2)11-23-19(24)17(13-3-7-15(22)8-4-13)18(20(23)25)26-16-9-5-14(21)6-10-16/h3-10,12H,11H2,1-2H3
InChIKeyJAHDXWHHZQVTDJ-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.01
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110544215) has the molecular formula C20H17ClFNO2S and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110544215
Molecular FormulaC20H17ClFNO2S
Molecular Weight389.88 g/mol
Exact Mass389.07
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17ClFNO2S/c1-12(2)11-23-19(24)17(13-3-7-15(22)8-4-13)18(20(23)25)26-16-9-5-14(21)6-10-16/h3-10,12H,11H2,1-2H3
InChIKeyJAHDXWHHZQVTDJ-UHFFFAOYSA-N
XLogP5.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110544215) is 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is CC(C)CN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is JAHDXWHHZQVTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO2S/c1-12(2)11-23-19(24)17(13-3-7-15(22)8-4-13)18(20(23)25)26-16-9-5-14(21)6-10-16/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 389.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).