methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate

C20H16I2N2O5 — CID 126405490

About methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate

methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate (PubChem CID 126405490) has the molecular formula C20H16I2N2O5 and a molecular weight of 618.17 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate
• PubChem CID: 126405490
• Molecular Formula: C20H16I2N2O5
• Molecular Weight: 618.17 g/mol
• Exact Mass: 617.91
• IUPAC Name: methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I
• InChI: InChI=1S/C20H16I2N2O5/c1-11(20(27)28-2)29-17-15(21)9-12(10-16(17)22)8-14-18(25)23-24(19(14)26)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,25)/b14-8-/t11-/m0/s1
• InChIKey: WIDVWBNVEHHCHW-KSSSLANASA-N
• XLogP: 3.30
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.17
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
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 methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate (CID 126405490) is methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate is COC(=O)[C@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I.

What is the InChIKey of methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate?

The InChIKey is WIDVWBNVEHHCHW-KSSSLANASA-N. The full InChI is InChI=1S/C20H16I2N2O5/c1-11(20(27)28-2)29-17-15(21)9-12(10-16(17)22)8-14-18(25)23-24(19(14)26)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,25)/b14-8-/t11-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate?

methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate has a molecular weight of 618.17 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate is sourced from PubChem (CID 126405490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).