3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

C28H28ClN3O5 — CID 165071940

About 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (PubChem CID 165071940) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
• PubChem CID: 165071940
• Molecular Formula: C28H28ClN3O5
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.17
• IUPAC Name: 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(CCC(=O)CC(C)c2cccc(NC3=CC(=O)N(C4CCC(=O)NC4=O)C3=O)c2)ccc1Cl
• InChI: InChI=1S/C28H28ClN3O5/c1-16(13-21(33)8-6-18-7-9-22(29)17(2)12-18)19-4-3-5-20(14-19)30-23-15-26(35)32(28(23)37)24-10-11-25(34)31-27(24)36/h3-5,7,9,12,14-16,24,30H,6,8,10-11,13H2,1-2H3,(H,31,34,36)
• InChIKey: SXIUSMYPEYIWHE-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (CID 165071940) is 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is Cc1cc(CCC(=O)CC(C)c2cccc(NC3=CC(=O)N(C4CCC(=O)NC4=O)C3=O)c2)ccc1Cl.

What is the InChIKey of 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?

The InChIKey is SXIUSMYPEYIWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-16(13-21(33)8-6-18-7-9-22(29)17(2)12-18)19-4-3-5-20(14-19)30-23-15-26(35)32(28(23)37)24-10-11-25(34)31-27(24)36/h3-5,7,9,12,14-16,24,30H,6,8,10-11,13H2,1-2H3,(H,31,34,36).

What are the key properties of 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?

3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 522.00 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 165071940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).