2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid

C28H19NO11 — CID 20733379

About 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid

2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid (PubChem CID 20733379) has the molecular formula C28H19NO11 and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
• PubChem CID: 20733379
• Molecular Formula: C28H19NO11
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.10
• IUPAC Name: 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
• SMILES: O=C(O)c1ccccc1COOc1ccc(Oc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1
• InChI: InChI=1S/C28H19NO11/c30-26(31)23-4-2-1-3-17(23)16-37-40-22-12-10-20(11-13-22)38-19-6-8-21(9-7-19)39-28(34)25-15-18(29(35)36)5-14-24(25)27(32)33/h1-15H,16H2,(H,30,31)(H,32,33)
• InChIKey: BGUKDHVTRQXBKU-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?

The IUPAC name of 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid (CID 20733379) is 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid.

What is the SMILES notation for 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?

The canonical SMILES for 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid is O=C(O)c1ccccc1COOc1ccc(Oc2ccc(OC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?

The InChIKey is BGUKDHVTRQXBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO11/c30-26(31)23-4-2-1-3-17(23)16-37-40-22-12-10-20(11-13-22)38-19-6-8-21(9-7-19)39-28(34)25-15-18(29(35)36)5-14-24(25)27(32)33/h1-15H,16H2,(H,30,31)(H,32,33).

What are the key properties of 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid?

2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid has a molecular weight of 545.46 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(2-carboxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid is sourced from PubChem (CID 20733379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).