ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate

C26H22N4O7 — CID 34316380

About ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate (PubChem CID 34316380) has the molecular formula C26H22N4O7 and a molecular weight of 502.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate
• PubChem CID: 34316380
• Molecular Formula: C26H22N4O7
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.15
• IUPAC Name: ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H22N4O7/c1-2-37-26(34)16-10-12-18(13-11-16)27-23(31)15-22-24(32)28-20-8-3-4-9-21(20)29(22)25(33)17-6-5-7-19(14-17)30(35)36/h3-14,22H,2,15H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
• InChIKey: WMMUZSWOLUJJSM-JOCHJYFZSA-N
• XLogP: 3.77
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate (CID 34316380) is ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate?

The InChIKey is WMMUZSWOLUJJSM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22N4O7/c1-2-37-26(34)16-10-12-18(13-11-16)27-23(31)15-22-24(32)28-20-8-3-4-9-21(20)29(22)25(33)17-6-5-7-19(14-17)30(35)36/h3-14,22H,2,15H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1.

What are the key properties of ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate has a molecular weight of 502.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(2R)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 34316380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).