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

C31H22N2O8 — CID 3500094

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

[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3500094) has the molecular formula C31H22N2O8 and a molecular weight of 550.52 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 3500094
• Molecular Formula: C31H22N2O8
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.14
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc([N+](=O)[O-])cc5)cc4C3=O)cc2)cc1C
• InChI: InChI=1S/C31H22N2O8/c1-18-3-11-25(15-19(18)2)41-24-12-9-22(10-13-24)32-29(35)26-14-6-21(16-27(26)30(32)36)31(37)40-17-28(34)20-4-7-23(8-5-20)33(38)39/h3-16H,17H2,1-2H3
• InChIKey: NQUGSIOZZPPQMB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3500094) is [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc([N+](=O)[O-])cc5)cc4C3=O)cc2)cc1C.

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

The InChIKey is NQUGSIOZZPPQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O8/c1-18-3-11-25(15-19(18)2)41-24-12-9-22(10-13-24)32-29(35)26-14-6-21(16-27(26)30(32)36)31(37)40-17-28(34)20-4-7-23(8-5-20)33(38)39/h3-16H,17H2,1-2H3.

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

[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 550.52 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3500094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).