[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C30H17N3O11 — CID 19646149

About [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 19646149) has the molecular formula C30H17N3O11 and a molecular weight of 595.48 g/mol. Its IUPAC name is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 19646149
• Molecular Formula: C30H17N3O11
• Molecular Weight: 595.48 g/mol
• Exact Mass: 595.09
• IUPAC Name: [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: O=C(COC(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C30H17N3O11/c34-25(17-10-14-20(15-11-17)44-29(37)18-8-12-19(13-9-18)32(39)40)16-43-30(38)21-4-1-2-6-23(21)31-27(35)22-5-3-7-24(33(41)42)26(22)28(31)36/h1-15H,16H2
• InChIKey: DGUVMTQTZNLORK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 193.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 19646149) is [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is DGUVMTQTZNLORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3O11/c34-25(17-10-14-20(15-11-17)44-29(37)18-8-12-19(13-9-18)32(39)40)16-43-30(38)21-4-1-2-6-23(21)31-27(35)22-5-3-7-24(33(41)42)26(22)28(31)36/h1-15H,16H2.

What are the key properties of [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 595.48 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 19646149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).