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

C29H25N3O11 — CID 19645359

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

[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (PubChem CID 19645359) has the molecular formula C29H25N3O11 and a molecular weight of 591.53 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
• PubChem CID: 19645359
• Molecular Formula: C29H25N3O11
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.15
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
• SMILES: Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H25N3O11/c1-18-8-9-21(15-24(18)32(40)41)25(33)16-42-28(36)7-3-6-27(35)30-22-12-10-19(11-13-22)29(37)43-17-26(34)20-4-2-5-23(14-20)31(38)39/h2,4-5,8-15H,3,6-7,16-17H2,1H3,(H,30,35)
• InChIKey: RDABYFKXSQFWLC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 202.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (CID 19645359) is [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.

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

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1[N+](=O)[O-].

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

The InChIKey is RDABYFKXSQFWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O11/c1-18-8-9-21(15-24(18)32(40)41)25(33)16-42-28(36)7-3-6-27(35)30-22-12-10-19(11-13-22)29(37)43-17-26(34)20-4-2-5-23(14-20)31(38)39/h2,4-5,8-15H,3,6-7,16-17H2,1H3,(H,30,35).

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

[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate has a molecular weight of 591.53 g/mol, XLogP of 4.39, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 19645359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).