(4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C29H23Cl2N3O3 — CID 126403786

About (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126403786) has the molecular formula C29H23Cl2N3O3 and a molecular weight of 532.43 g/mol. Its IUPAC name is (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 126403786
• Molecular Formula: C29H23Cl2N3O3
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.11
• IUPAC Name: (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C29H23Cl2N3O3/c1-18-14-21(15-26-28(35)32-34(29(26)36)24-6-4-3-5-7-24)19(2)33(18)23-10-12-25(13-11-23)37-17-20-8-9-22(30)16-27(20)31/h3-16H,17H2,1-2H3,(H,32,35)/b26-15-
• InChIKey: GUNZYWQPKQJFNS-YSMPRRRNSA-N
• XLogP: 6.44
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126403786) is (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

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

The canonical SMILES for (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is GUNZYWQPKQJFNS-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H23Cl2N3O3/c1-18-14-21(15-26-28(35)32-34(29(26)36)24-6-4-3-5-7-24)19(2)33(18)23-10-12-25(13-11-23)37-17-20-8-9-22(30)16-27(20)31/h3-16H,17H2,1-2H3,(H,32,35)/b26-15-.

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

(4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 532.43 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126403786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).