4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide

C30H24N6O8 — CID 22152538

About 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide

4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide (PubChem CID 22152538) has the molecular formula C30H24N6O8 and a molecular weight of 596.56 g/mol. Its IUPAC name is 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 22152538
• Molecular Formula: C30H24N6O8
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.17
• IUPAC Name: 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
• SMILES: O=C(NCCNC(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C30H24N6O8/c37-27(19-7-11-21(12-8-19)29(39)33-23-3-1-5-25(17-23)35(41)42)31-15-16-32-28(38)20-9-13-22(14-10-20)30(40)34-24-4-2-6-26(18-24)36(43)44/h1-14,17-18H,15-16H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40)
• InChIKey: QFDVSQKJODDHJT-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 202.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide (CID 22152538) is 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide is O=C(NCCNC(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide?

The InChIKey is QFDVSQKJODDHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O8/c37-27(19-7-11-21(12-8-19)29(39)33-23-3-1-5-25(17-23)35(41)42)31-15-16-32-28(38)20-9-13-22(14-10-20)30(40)34-24-4-2-6-26(18-24)36(43)44/h1-14,17-18H,15-16H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40).

What are the key properties of 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide?

4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 596.56 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 22152538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).