4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one

C20H14Cl3N3O2 — CID 31096259

IUPAC4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)CCN1
InChIInChI=1S/C20H14Cl3N3O2/c21-14-6-5-12(18(22)19(14)23)16-9-13(11-3-1-2-4-15(11)25-16)20(28)26-8-7-24-17(27)10-26/h1-6,9H,7-8,10H2,(H,24,27)
InChIKeyWRGPMALUKOYPOP-UHFFFAOYSA-N
MW434.71 g/mol
LogP4.43
Rot. Bonds2

About 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one

4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one (PubChem CID 31096259) has the molecular formula C20H14Cl3N3O2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one
PubChem CID31096259
Molecular FormulaC20H14Cl3N3O2
Molecular Weight434.71 g/mol
Exact Mass433.02
IUPAC Name4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)CCN1
InChIInChI=1S/C20H14Cl3N3O2/c21-14-6-5-12(18(22)19(14)23)16-9-13(11-3-1-2-4-15(11)25-16)20(28)26-8-7-24-17(27)10-26/h1-6,9H,7-8,10H2,(H,24,27)
InChIKeyWRGPMALUKOYPOP-UHFFFAOYSA-N
XLogP4.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one?
The IUPAC name of 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one (CID 31096259) is 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)CCN1.
What is the InChIKey of 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one?
The InChIKey is WRGPMALUKOYPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3N3O2/c21-14-6-5-12(18(22)19(14)23)16-9-13(11-3-1-2-4-15(11)25-16)20(28)26-8-7-24-17(27)10-26/h1-6,9H,7-8,10H2,(H,24,27).
What are the key properties of 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one?
4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one has a molecular weight of 434.71 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,4-trichlorophenyl)quinoline-4-carbonyl]piperazin-2-one is sourced from PubChem (CID 31096259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).