[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate

C26H17BrN2O9 — CID 19646139

About [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate (PubChem CID 19646139) has the molecular formula C26H17BrN2O9 and a molecular weight of 581.33 g/mol. Its IUPAC name is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
• PubChem CID: 19646139
• Molecular Formula: C26H17BrN2O9
• Molecular Weight: 581.33 g/mol
• Exact Mass: 580.01
• IUPAC Name: [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
• SMILES: CC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
• InChI: InChI=1S/C26H17BrN2O9/c1-14(28-23(31)19-3-2-4-20(29(35)36)22(19)24(28)32)25(33)37-13-21(30)15-7-11-18(12-8-15)38-26(34)16-5-9-17(27)10-6-16/h2-12,14H,13H2,1H3
• InChIKey: UEUVKPRQCDKSDI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 150.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.33
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate (CID 19646139) is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate is CC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.

What is the InChIKey of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?

The InChIKey is UEUVKPRQCDKSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2O9/c1-14(28-23(31)19-3-2-4-20(29(35)36)22(19)24(28)32)25(33)37-13-21(30)15-7-11-18(12-8-15)38-26(34)16-5-9-17(27)10-6-16/h2-12,14H,13H2,1H3.

What are the key properties of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate has a molecular weight of 581.33 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 19646139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).