[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C29H17BrN2O7 — CID 3468196

About [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3468196) has the molecular formula C29H17BrN2O7 and a molecular weight of 585.37 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 3468196
• Molecular Formula: C29H17BrN2O7
• Molecular Weight: 585.37 g/mol
• Exact Mass: 584.02
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)C2=O)c1ccc(Br)cc1
• InChI: InChI=1S/C29H17BrN2O7/c30-21-8-1-19(2-9-21)26(33)16-39-29(36)20-7-14-24-25(15-20)28(35)31(27(24)34)22-10-3-17(4-11-22)18-5-12-23(13-6-18)32(37)38/h1-15H,16H2
• InChIKey: RIYCMGVCSKUWBS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.37
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3468196) is [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)C2=O)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is RIYCMGVCSKUWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrN2O7/c30-21-8-1-19(2-9-21)26(33)16-39-29(36)20-7-14-24-25(15-20)28(35)31(27(24)34)22-10-3-17(4-11-22)18-5-12-23(13-6-18)32(37)38/h1-15H,16H2.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 585.37 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3468196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).