3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione

C20H14Cl5N3O2 — CID 16654676

IUPAC3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl5N3O2/c21-13-3-1-11(9-15(13)23)26-5-7-27(8-6-26)18-17(25)19(29)28(20(18)30)12-2-4-14(22)16(24)10-12/h1-4,9-10H,5-8H2
InChIKeyYPWCDLJEMVDZJB-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.45
Rot. Bonds3

About 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione

3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 16654676) has the molecular formula C20H14Cl5N3O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID16654676
Molecular FormulaC20H14Cl5N3O2
Molecular Weight505.62 g/mol
Exact Mass502.95
IUPAC Name3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl5N3O2/c21-13-3-1-11(9-15(13)23)26-5-7-27(8-6-26)18-17(25)19(29)28(20(18)30)12-2-4-14(22)16(24)10-12/h1-4,9-10H,5-8H2
InChIKeyYPWCDLJEMVDZJB-UHFFFAOYSA-N
XLogP5.45
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 16654782
3-chloro-1-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 779239
1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110567085
3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 16654753
3-chloro-4-piperidin-1-yl-1-(4-piperidin-1-ylsulfonylphenyl)pyrrole-2,5-dione
CID 11235967
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-1-(3,4-dichlorophenyl)-5-methylidenepyrrol-2-one
CID 89218826
3-(azepan-1-yl)-4-chloro-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 2910628
3-chloro-1-(3,4-dichlorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584245
N-[3-(3-chloro-4-morpholin-4-yl-2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 123022695
3,4-dichloro-1-(3-chloro-4-hydroxyphenyl)pyrrole-2,5-dione
CID 139805892
3,4-dichloro-1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
CID 725181
3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione
CID 52941814

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione (CID 16654676) is 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione is O=C1C(Cl)=C(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is YPWCDLJEMVDZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl5N3O2/c21-13-3-1-11(9-15(13)23)26-5-7-27(8-6-26)18-17(25)19(29)28(20(18)30)12-2-4-14(22)16(24)10-12/h1-4,9-10H,5-8H2.
What are the key properties of 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione?
3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 505.62 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 16654676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).