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

C24H18Br2N2O4 — CID 126413854

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

(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126413854) has the molecular formula C24H18Br2N2O4 and a molecular weight of 558.23 g/mol. Its IUPAC name is (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 126413854
• Molecular Formula: C24H18Br2N2O4
• Molecular Weight: 558.23 g/mol
• Exact Mass: 555.96
• IUPAC Name: (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C24H18Br2N2O4/c1-31-21-9-5-6-15(22(21)32-14-16-10-11-17(25)13-20(16)26)12-19-23(29)27-28(24(19)30)18-7-3-2-4-8-18/h2-13H,14H2,1H3,(H,27,29)/b19-12-
• InChIKey: VVAMDFFIKPHAAP-UNOMPAQXSA-N
• XLogP: 5.26
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.23
LogP ≤ 5	5.26
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-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126413854) is (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

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

The canonical SMILES for (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc(Br)cc1Br.

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

The InChIKey is VVAMDFFIKPHAAP-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H18Br2N2O4/c1-31-21-9-5-6-15(22(21)32-14-16-10-11-17(25)13-20(16)26)12-19-23(29)27-28(24(19)30)18-7-3-2-4-8-18/h2-13H,14H2,1H3,(H,27,29)/b19-12-.

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

(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 558.23 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126413854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).