[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate

C30H28N2O9 — CID 19645364

About [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate

[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (PubChem CID 19645364) has the molecular formula C30H28N2O9 and a molecular weight of 560.56 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
• PubChem CID: 19645364
• Molecular Formula: C30H28N2O9
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.18
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
• SMILES: CCc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
• InChI: InChI=1S/C30H28N2O9/c1-2-20-9-11-21(12-10-20)26(33)18-40-29(36)8-4-7-28(35)31-24-15-13-22(14-16-24)30(37)41-19-27(34)23-5-3-6-25(17-23)32(38)39/h3,5-6,9-17H,2,4,7-8,18-19H2,1H3,(H,31,35)
• InChIKey: MVVNINFTJDRUDI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 158.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (CID 19645364) is [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.

What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is CCc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.

What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?

The InChIKey is MVVNINFTJDRUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O9/c1-2-20-9-11-21(12-10-20)26(33)18-40-29(36)8-4-7-28(35)31-24-15-13-22(14-16-24)30(37)41-19-27(34)23-5-3-6-25(17-23)32(38)39/h3,5-6,9-17H,2,4,7-8,18-19H2,1H3,(H,31,35).

What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?

[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate has a molecular weight of 560.56 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 19645364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).