[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate

C32H22N2O9 — CID 19646099

About [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (PubChem CID 19646099) has the molecular formula C32H22N2O9 and a molecular weight of 578.53 g/mol. Its IUPAC name is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
• PubChem CID: 19646099
• Molecular Formula: C32H22N2O9
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.13
• IUPAC Name: [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
• SMILES: O=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H22N2O9/c35-27(21-14-16-23(17-15-21)43-31(38)22-10-5-2-6-11-22)19-42-32(39)26(18-20-8-3-1-4-9-20)33-29(36)24-12-7-13-25(34(40)41)28(24)30(33)37/h1-17,26H,18-19H2
• InChIKey: RMEHGARCWKZICW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 150.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	4.45
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)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

The IUPAC name of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (CID 19646099) is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate.

What is the SMILES notation for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

The canonical SMILES for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(OC(=O)c2ccccc2)cc1.

What is the InChIKey of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

The InChIKey is RMEHGARCWKZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O9/c35-27(21-14-16-23(17-15-21)43-31(38)22-10-5-2-6-11-22)19-42-32(39)26(18-20-8-3-1-4-9-20)33-29(36)24-12-7-13-25(34(40)41)28(24)30(33)37/h1-17,26H,18-19H2.

What are the key properties of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate has a molecular weight of 578.53 g/mol, XLogP of 4.45, 10 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)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is sourced from PubChem (CID 19646099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).