2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide

C23H16IN3O5 — CID 23854828

About 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide

2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide (PubChem CID 23854828) has the molecular formula C23H16IN3O5 and a molecular weight of 541.30 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
• PubChem CID: 23854828
• Molecular Formula: C23H16IN3O5
• Molecular Weight: 541.30 g/mol
• Exact Mass: 541.01
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
• SMILES: O=C(Nc1ccc(I)cc1)C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C23H16IN3O5/c24-15-7-9-16(10-8-15)25-21(28)20(13-14-5-11-17(12-6-14)27(31)32)26-22(29)18-3-1-2-4-19(18)23(26)30/h1-12,20H,13H2,(H,25,28)
• InChIKey: YSCWEGXJHAMVBQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.30
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide (CID 23854828) is 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide is O=C(Nc1ccc(I)cc1)C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide?

The InChIKey is YSCWEGXJHAMVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16IN3O5/c24-15-7-9-16(10-8-15)25-21(28)20(13-14-5-11-17(12-6-14)27(31)32)26-22(29)18-3-1-2-4-19(18)23(26)30/h1-12,20H,13H2,(H,25,28).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide?

2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide has a molecular weight of 541.30 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 23854828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).