4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione

C13H13ClN2O4 — CID 66083524

IUPAC4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)CCOc2cccc(Cl)c2)CC(=O)N1
InChIInChI=1S/C13H13ClN2O4/c14-9-2-1-3-10(6-9)20-5-4-13(19)16-7-11(17)15-12(18)8-16/h1-3,6H,4-5,7-8H2,(H,15,17,18)
InChIKeyJOWXCEUPJYIIAZ-UHFFFAOYSA-N
MW296.71 g/mol
LogP0.59
Rot. Bonds4

About 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione

4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione (PubChem CID 66083524) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione
PubChem CID66083524
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)CCOc2cccc(Cl)c2)CC(=O)N1
InChIInChI=1S/C13H13ClN2O4/c14-9-2-1-3-10(6-9)20-5-4-13(19)16-7-11(17)15-12(18)8-16/h1-3,6H,4-5,7-8H2,(H,15,17,18)
InChIKeyJOWXCEUPJYIIAZ-UHFFFAOYSA-N
XLogP0.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione (CID 66083524) is 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione is O=C1CN(C(=O)CCOc2cccc(Cl)c2)CC(=O)N1.
What is the InChIKey of 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione?
The InChIKey is JOWXCEUPJYIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c14-9-2-1-3-10(6-9)20-5-4-13(19)16-7-11(17)15-12(18)8-16/h1-3,6H,4-5,7-8H2,(H,15,17,18).
What are the key properties of 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione?
4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione has a molecular weight of 296.71 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 66083524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).