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

C23H20Cl2N2O6 — CID 23099156

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIInChI=1S/C23H20Cl2N2O6/c24-15-3-6-17(18(25)11-15)20(28)13-33-23(31)14-1-4-16(5-2-14)27-21(29)12-19(22(27)30)26-7-9-32-10-8-26/h1-6,11,19H,7-10,12-13H2
InChIKeyDHCSZSPJSOVXJK-UHFFFAOYSA-N
MW491.33 g/mol
LogP3.00
Rot. Bonds6

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 23099156) has the molecular formula C23H20Cl2N2O6 and a molecular weight of 491.33 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID23099156
Molecular FormulaC23H20Cl2N2O6
Molecular Weight491.33 g/mol
Exact Mass490.07
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIInChI=1S/C23H20Cl2N2O6/c24-15-3-6-17(18(25)11-15)20(28)13-33-23(31)14-1-4-16(5-2-14)27-21(29)12-19(22(27)30)26-7-9-32-10-8-26/h1-6,11,19H,7-10,12-13H2
InChIKeyDHCSZSPJSOVXJK-UHFFFAOYSA-N
XLogP3.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 1-[(3R)-1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 125117436
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099850
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(azepan-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100373
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772
[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-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169356
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098216

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 23099156) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is DHCSZSPJSOVXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6/c24-15-3-6-17(18(25)11-15)20(28)13-33-23(31)14-1-4-16(5-2-14)27-21(29)12-19(22(27)30)26-7-9-32-10-8-26/h1-6,11,19H,7-10,12-13H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 491.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 23099156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).