(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H17BrClN3O6 — CID 126403940

About (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126403940) has the molecular formula C24H17BrClN3O6 and a molecular weight of 558.77 g/mol. Its IUPAC name is (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 126403940
• Molecular Formula: C24H17BrClN3O6
• Molecular Weight: 558.77 g/mol
• Exact Mass: 557.00
• IUPAC Name: (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H17BrClN3O6/c1-34-19-12-15(11-18-23(30)27-28(24(18)31)16-5-3-2-4-6-16)20(25)21(26)22(19)35-13-14-7-9-17(10-8-14)29(32)33/h2-12H,13H2,1H3,(H,27,30)/b18-11-
• InChIKey: HWTSGVQNTPDESI-WQRHYEAKSA-N
• XLogP: 5.06
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126403940) is (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

What is the SMILES notation for (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The canonical SMILES for (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The InChIKey is HWTSGVQNTPDESI-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H17BrClN3O6/c1-34-19-12-15(11-18-23(30)27-28(24(18)31)16-5-3-2-4-6-16)20(25)21(26)22(19)35-13-14-7-9-17(10-8-14)29(32)33/h2-12H,13H2,1H3,(H,27,30)/b18-11-.

What are the key properties of (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 558.77 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126403940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).