N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide

C25H19ClIN3O5 — CID 126413353

About N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide

N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide (PubChem CID 126413353) has the molecular formula C25H19ClIN3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
• PubChem CID: 126413353
• Molecular Formula: C25H19ClIN3O5
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.01
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H19ClIN3O5/c1-34-21-13-15(11-19-24(32)29-30(25(19)33)18-5-3-2-4-6-18)12-20(27)23(21)35-14-22(31)28-17-9-7-16(26)8-10-17/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b19-11-
• InChIKey: SMQAKBGYFWOHSG-ODLFYWEKSA-N
• XLogP: 4.43
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide (CID 126413353) is N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide is COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is SMQAKBGYFWOHSG-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H19ClIN3O5/c1-34-21-13-15(11-19-24(32)29-30(25(19)33)18-5-3-2-4-6-18)12-20(27)23(21)35-14-22(31)28-17-9-7-16(26)8-10-17/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b19-11-.

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

N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide has a molecular weight of 603.80 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126413353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).