(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C25H18Br4N2O4 — CID 126403400

About (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126403400) has the molecular formula C25H18Br4N2O4 and a molecular weight of 730.04 g/mol. Its IUPAC name is (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 126403400
• Molecular Formula: C25H18Br4N2O4
• Molecular Weight: 730.04 g/mol
• Exact Mass: 725.80
• IUPAC Name: (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C25H18Br4N2O4/c1-2-34-20-11-15(10-18-24(32)30-31(25(18)33)17-6-4-3-5-7-17)21(28)22(29)23(20)35-13-14-8-9-16(26)12-19(14)27/h3-12H,2,13H2,1H3,(H,30,32)/b18-10-
• InChIKey: FAKYSKJHVFYDOM-ZDLGFXPLSA-N
• XLogP: 7.18
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.04
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126403400) is (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

What is the SMILES notation for (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The canonical SMILES for (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The InChIKey is FAKYSKJHVFYDOM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H18Br4N2O4/c1-2-34-20-11-15(10-18-24(32)30-31(25(18)33)17-6-4-3-5-7-17)21(28)22(29)23(20)35-13-14-8-9-16(26)12-19(14)27/h3-12H,2,13H2,1H3,(H,30,32)/b18-10-.

What are the key properties of (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 730.04 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126403400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).