2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate

C24H25ClN4O8 — CID 90138075

About 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate

2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate (PubChem CID 90138075) has the molecular formula C24H25ClN4O8 and a molecular weight of 532.94 g/mol. Its IUPAC name is 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate.

Molecular Properties

• Compound Name: 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
• PubChem CID: 90138075
• Molecular Formula: C24H25ClN4O8
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
• SMILES: CC(=O)COC(=O)CCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
• InChI: InChI=1S/C24H25ClN4O8/c1-16(30)14-36-23(32)9-11-28(12-10-24(33)37-15-17(2)31)19-5-3-18(4-6-19)26-27-22-8-7-20(29(34)35)13-21(22)25/h3-8,13H,9-12,14-15H2,1-2H3/b27-26+
• InChIKey: QQWSGUJNGVEJJJ-CYYJNZCTSA-N
• XLogP: 4.51
• TPSA: 157.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate?

The IUPAC name of 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate (CID 90138075) is 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate.

What is the SMILES notation for 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate?

The canonical SMILES for 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate is CC(=O)COC(=O)CCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1.

What is the InChIKey of 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate?

The InChIKey is QQWSGUJNGVEJJJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H25ClN4O8/c1-16(30)14-36-23(32)9-11-28(12-10-24(33)37-15-17(2)31)19-5-3-18(4-6-19)26-27-22-8-7-20(29(34)35)13-21(22)25/h3-8,13H,9-12,14-15H2,1-2H3/b27-26+.

What are the key properties of 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate?

2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate has a molecular weight of 532.94 g/mol, XLogP of 4.51, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate is sourced from PubChem (CID 90138075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).