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

C20H20ClN3O3 — CID 3406381

IUPAC2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
SMILESO=C1CC([NH+]2CCN(c3ccccc3[O-])CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c21-14-4-3-5-15(12-14)24-19(26)13-17(20(24)27)23-10-8-22(9-11-23)16-6-1-2-7-18(16)25/h1-7,12,17,25H,8-11,13H2
InChIKeyFQWAEFIWHHTROB-UHFFFAOYSA-N
MW385.85 g/mol
LogP0.45
Rot. Bonds3

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

2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate (PubChem CID 3406381) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate.

Molecular Properties

Compound Name2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
PubChem CID3406381
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
SMILESO=C1CC([NH+]2CCN(c3ccccc3[O-])CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c21-14-4-3-5-15(12-14)24-19(26)13-17(20(24)27)23-10-8-22(9-11-23)16-6-1-2-7-18(16)25/h1-7,12,17,25H,8-11,13H2
InChIKeyFQWAEFIWHHTROB-UHFFFAOYSA-N
XLogP0.45
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2091980
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2059464
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate?
The IUPAC name of 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate (CID 3406381) is 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate.
What is the SMILES notation for 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate?
The canonical SMILES for 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate is O=C1CC([NH+]2CCN(c3ccccc3[O-])CC2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate?
The InChIKey is FQWAEFIWHHTROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-14-4-3-5-15(12-14)24-19(26)13-17(20(24)27)23-10-8-22(9-11-23)16-6-1-2-7-18(16)25/h1-7,12,17,25H,8-11,13H2.
What are the key properties of 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate?
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate has a molecular weight of 385.85 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate is sourced from PubChem (CID 3406381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).