4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide

C20H15ClIN3O4 — CID 170628981

About 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide

4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide (PubChem CID 170628981) has the molecular formula C20H15ClIN3O4 and a molecular weight of 523.71 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide
• PubChem CID: 170628981
• Molecular Formula: C20H15ClIN3O4
• Molecular Weight: 523.71 g/mol
• Exact Mass: 522.98
• IUPAC Name: 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide
• SMILES: O=C1CCC(N2Cc3cc(NC(=O)c4ccc(Cl)cc4)c(I)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H15ClIN3O4/c21-12-3-1-10(2-4-12)18(27)23-15-7-11-9-25(20(29)13(11)8-14(15)22)16-5-6-17(26)24-19(16)28/h1-4,7-8,16H,5-6,9H2,(H,23,27)(H,24,26,28)
• InChIKey: BEGOPEVHKSCNRU-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide?

The IUPAC name of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide (CID 170628981) is 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide?

The canonical SMILES for 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide is O=C1CCC(N2Cc3cc(NC(=O)c4ccc(Cl)cc4)c(I)cc3C2=O)C(=O)N1.

What is the InChIKey of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide?

The InChIKey is BEGOPEVHKSCNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClIN3O4/c21-12-3-1-10(2-4-12)18(27)23-15-7-11-9-25(20(29)13(11)8-14(15)22)16-5-6-17(26)24-19(16)28/h1-4,7-8,16H,5-6,9H2,(H,23,27)(H,24,26,28).

What are the key properties of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide?

4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide has a molecular weight of 523.71 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide is sourced from PubChem (CID 170628981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).