[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C31H17Cl4N3O5S — CID 21172914

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172914) has the molecular formula C31H17Cl4N3O5S and a molecular weight of 685.37 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172914
• Molecular Formula: C31H17Cl4N3O5S
• Molecular Weight: 685.37 g/mol
• Exact Mass: 682.96
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O
• InChI: InChI=1S/C31H17Cl4N3O5S/c32-19-5-8-21(23(34)12-19)26(39)15-43-31(42)16-1-6-20(7-2-16)38-28(40)13-27(30(38)41)44-29-18(14-36)4-10-25(37-29)17-3-9-22(33)24(35)11-17/h1-12,27H,13,15H2
• InChIKey: RUAAQFJTPYTMNW-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.37
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172914) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is RUAAQFJTPYTMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17Cl4N3O5S/c32-19-5-8-21(23(34)12-19)26(39)15-43-31(42)16-1-6-20(7-2-16)38-28(40)13-27(30(38)41)44-29-18(14-36)4-10-25(37-29)17-3-9-22(33)24(35)11-17/h1-12,27H,13,15H2.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 685.37 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).