2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide

C24H16ClFN4O6 — CID 126405459

About 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126405459) has the molecular formula C24H16ClFN4O6 and a molecular weight of 510.87 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126405459
• Molecular Formula: C24H16ClFN4O6
• Molecular Weight: 510.87 g/mol
• Exact Mass: 510.07
• IUPAC Name: 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-])Nc1ccccc1F
• InChI: InChI=1S/C24H16ClFN4O6/c25-17-11-14(10-16-23(32)28-29(24(16)33)15-6-2-1-3-7-15)12-20(30(34)35)22(17)36-13-21(31)27-19-9-5-4-8-18(19)26/h1-12H,13H2,(H,27,31)(H,28,32)/b16-10-
• InChIKey: VJHPASHBXYETDO-YBEGLDIGSA-N
• XLogP: 3.87
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.87
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 126405459) is 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-])Nc1ccccc1F.

What is the InChIKey of 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is VJHPASHBXYETDO-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H16ClFN4O6/c25-17-11-14(10-16-23(32)28-29(24(16)33)15-6-2-1-3-7-15)12-20(30(34)35)22(17)36-13-21(31)27-19-9-5-4-8-18(19)26/h1-12H,13H2,(H,27,31)(H,28,32)/b16-10-.

What are the key properties of 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 510.87 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126405459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).