[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

C29H19N3O10 — CID 126188680

About [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126188680) has the molecular formula C29H19N3O10 and a molecular weight of 569.48 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 126188680
• Molecular Formula: C29H19N3O10
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.11
• IUPAC Name: [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: COc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)cc3C2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H19N3O10/c1-40-21-10-12-25(26(15-21)32(38)39)30-27(33)23-11-5-18(14-24(23)28(30)34)29(35)41-16-17-3-2-4-22(13-17)42-20-8-6-19(7-9-20)31(36)37/h2-15H,16H2,1H3
• InChIKey: LUOVPHSKFHWPER-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 168.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 126188680) is [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)cc3C2=O)c([N+](=O)[O-])c1.

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

The InChIKey is LUOVPHSKFHWPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O10/c1-40-21-10-12-25(26(15-21)32(38)39)30-27(33)23-11-5-18(14-24(23)28(30)34)29(35)41-16-17-3-2-4-22(13-17)42-20-8-6-19(7-9-20)31(36)37/h2-15H,16H2,1H3.

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

[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 569.48 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126188680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).