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

C23H14Cl3N3O5 — CID 126404148

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

(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126404148) has the molecular formula C23H14Cl3N3O5 and a molecular weight of 518.74 g/mol. Its IUPAC name is (4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 126404148
• Molecular Formula: C23H14Cl3N3O5
• Molecular Weight: 518.74 g/mol
• Exact Mass: 517.00
• IUPAC Name: (4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H14Cl3N3O5/c24-15-9-14(10-17-22(30)27-28(23(17)31)16-4-2-1-3-5-16)21(20(11-15)29(32)33)34-12-13-6-7-18(25)19(26)8-13/h1-11H,12H2,(H,27,30)/b17-10-
• InChIKey: KLBNOSYJBQOWHU-YVLHZVERSA-N
• XLogP: 5.60
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	5.60
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': '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-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of (4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126404148) is (4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

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

The canonical SMILES for (4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is KLBNOSYJBQOWHU-YVLHZVERSA-N. The full InChI is InChI=1S/C23H14Cl3N3O5/c24-15-9-14(10-17-22(30)27-28(23(17)31)16-4-2-1-3-5-16)21(20(11-15)29(32)33)34-12-13-6-7-18(25)19(26)8-13/h1-11H,12H2,(H,27,30)/b17-10-.

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

(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 518.74 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126404148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).