ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H25ClN3O4+ — CID 4065365

IUPACethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1
InChIInChI=1S/C23H24ClN3O4/c1-2-31-23(30)16-6-8-18(9-7-16)27-21(28)15-20(22(27)29)26-12-10-25(11-13-26)19-5-3-4-17(24)14-19/h3-9,14,20H,2,10-13,15H2,1H3/p+1
InChIKeyVYCBPIJLGXTPRF-UHFFFAOYSA-O
MW442.92 g/mol
LogP1.55
Rot. Bonds5

About ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 4065365) has the molecular formula C23H25ClN3O4+ and a molecular weight of 442.92 g/mol. Its IUPAC name is ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID4065365
Molecular FormulaC23H25ClN3O4+
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Nameethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1
InChIInChI=1S/C23H24ClN3O4/c1-2-31-23(30)16-6-8-18(9-7-16)27-21(28)15-20(22(27)29)26-12-10-25(11-13-26)19-5-3-4-17(24)14-19/h3-9,14,20H,2,10-13,15H2,1H3/p+1
InChIKeyVYCBPIJLGXTPRF-UHFFFAOYSA-O
XLogP1.55
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 17255411
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969
ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 7327268
ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6594699
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6959457
ethyl 4-[(3S)-2,5-dioxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6988090
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 4065365) is ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is VYCBPIJLGXTPRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24ClN3O4/c1-2-31-23(30)16-6-8-18(9-7-16)27-21(28)15-20(22(27)29)26-12-10-25(11-13-26)19-5-3-4-17(24)14-19/h3-9,14,20H,2,10-13,15H2,1H3/p+1.
What are the key properties of ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 442.92 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 4065365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).