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

C25H24ClN3O6 — CID 23099850

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNC(=O)C1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3)C2=O)CC1
InChIInChI=1S/C25H24ClN3O6/c26-19-4-2-1-3-18(19)21(30)14-35-25(34)16-5-7-17(8-6-16)29-22(31)13-20(24(29)33)28-11-9-15(10-12-28)23(27)32/h1-8,15,20H,9-14H2,(H2,27,32)
InChIKeyUTICWPOUZKQATQ-UHFFFAOYSA-N
MW497.94 g/mol
LogP2.21
Rot. Bonds7

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

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23099850) has the molecular formula C25H24ClN3O6 and a molecular weight of 497.94 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23099850
Molecular FormulaC25H24ClN3O6
Molecular Weight497.94 g/mol
Exact Mass497.14
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNC(=O)C1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3)C2=O)CC1
InChIInChI=1S/C25H24ClN3O6/c26-19-4-2-1-3-18(19)21(30)14-35-25(34)16-5-7-17(8-6-16)29-22(31)13-20(24(29)33)28-11-9-15(10-12-28)23(27)32/h1-8,15,20H,9-14H2,(H2,27,32)
InChIKeyUTICWPOUZKQATQ-UHFFFAOYSA-N
XLogP2.21
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099373
[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-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098216
[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-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(azepan-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100373
1-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 795385
1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 683089
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22778553
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23099850) is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is NC(=O)C1CCN(C2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3)C2=O)CC1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is UTICWPOUZKQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O6/c26-19-4-2-1-3-18(19)21(30)14-35-25(34)16-5-7-17(8-6-16)29-22(31)13-20(24(29)33)28-11-9-15(10-12-28)23(27)32/h1-8,15,20H,9-14H2,(H2,27,32).
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 497.94 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23099850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).