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

C23H19Cl2NO7S — CID 21167772

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O
InChIInChI=1S/C23H19Cl2NO7S/c1-2-32-21(29)12-34-19-10-20(28)26(22(19)30)15-6-3-13(4-7-15)23(31)33-11-18(27)16-8-5-14(24)9-17(16)25/h3-9,19H,2,10-12H2,1H3
InChIKeyIVGNKMWZDLTHGR-UHFFFAOYSA-N
MW524.38 g/mol
LogP3.96
Rot. Bonds9

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21167772) has the molecular formula C23H19Cl2NO7S and a molecular weight of 524.38 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21167772
Molecular FormulaC23H19Cl2NO7S
Molecular Weight524.38 g/mol
Exact Mass523.03
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)C1=O
InChIInChI=1S/C23H19Cl2NO7S/c1-2-32-21(29)12-34-19-10-20(28)26(22(19)30)15-6-3-13(4-7-15)23(31)33-11-18(27)16-8-5-14(24)9-17(16)25/h3-9,19H,2,10-12H2,1H3
InChIKeyIVGNKMWZDLTHGR-UHFFFAOYSA-N
XLogP3.96
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 21167436
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169356
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098470
[2-(2,4-dichlorophenyl)-2-oxoethyl] 1-[(3R)-1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 125117436
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 23099156
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
[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
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098314
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170117
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 21171626
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21167772) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)CSC1CC(=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-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IVGNKMWZDLTHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO7S/c1-2-32-21(29)12-34-19-10-20(28)26(22(19)30)15-6-3-13(4-7-15)23(31)33-11-18(27)16-8-5-14(24)9-17(16)25/h3-9,19H,2,10-12H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 524.38 g/mol, XLogP of 3.96, 9 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-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21167772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).