[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C25H26ClN3O5 — CID 23098318

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)CC1
InChIInChI=1S/C25H26ClN3O5/c1-2-27-11-13-28(14-12-27)21-15-23(31)29(24(21)32)20-9-5-18(6-10-20)25(33)34-16-22(30)17-3-7-19(26)8-4-17/h3-10,21H,2,11-16H2,1H3
InChIKeyKQRIPMXEEKOCMN-UHFFFAOYSA-N
MW483.95 g/mol
LogP2.65
Rot. Bonds7

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23098318) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23098318
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)CC1
InChIInChI=1S/C25H26ClN3O5/c1-2-27-11-13-28(14-12-27)21-15-23(31)29(24(21)32)20-9-5-18(6-10-20)25(33)34-16-22(30)17-3-7-19(26)8-4-17/h3-10,21H,2,11-16H2,1H3
InChIKeyKQRIPMXEEKOCMN-UHFFFAOYSA-N
XLogP2.65
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 52.65
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

phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168223
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171193
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170219
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(azepan-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100373
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 23099156
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23094998
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172724
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23098318) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is CCN1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)CC1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is KQRIPMXEEKOCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-2-27-11-13-28(14-12-27)21-15-23(31)29(24(21)32)20-9-5-18(6-10-20)25(33)34-16-22(30)17-3-7-19(26)8-4-17/h3-10,21H,2,11-16H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 483.95 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23098318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).