2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid

C20H17IN2O6 — CID 126413184

About 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid

2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 126413184) has the molecular formula C20H17IN2O6 and a molecular weight of 508.27 g/mol. Its IUPAC name is 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• PubChem CID: 126413184
• Molecular Formula: C20H17IN2O6
• Molecular Weight: 508.27 g/mol
• Exact Mass: 508.01
• IUPAC Name: 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C20H17IN2O6/c1-2-28-16-10-12(9-15(21)18(16)29-11-17(24)25)8-14-19(26)22-23(20(14)27)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,22,26)(H,24,25)/b14-8-
• InChIKey: RTINSRLNFBKDMG-ZSOIEALJSA-N
• XLogP: 2.61
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.27
LogP ≤ 5	2.61
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 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 126413184) is 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The InChIKey is RTINSRLNFBKDMG-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H17IN2O6/c1-2-28-16-10-12(9-15(21)18(16)29-11-17(24)25)8-14-19(26)22-23(20(14)27)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,22,26)(H,24,25)/b14-8-.

What are the key properties of 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 508.27 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126413184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).