4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C28H27ClN2O5 — CID 3451261

About 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3451261) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 3451261
• Molecular Formula: C28H27ClN2O5
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.16
• IUPAC Name: 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: CCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1
• InChI: InChI=1S/C28H27ClN2O5/c1-4-34-25-17-20(15-23-27(32)30-31(28(23)33)21-8-6-5-7-9-21)16-24(29)26(25)36-11-10-35-22-13-18(2)12-19(3)14-22/h5-9,12-17H,4,10-11H2,1-3H3,(H,30,32)
• InChIKey: PIDZYLHZHCBNSN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.27
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': 'Aliphatic_long_chain', '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 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3451261) is 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

What is the SMILES notation for 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The canonical SMILES for 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1.

What is the InChIKey of 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The InChIKey is PIDZYLHZHCBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-4-34-25-17-20(15-23-27(32)30-31(28(23)33)21-8-6-5-7-9-21)16-24(29)26(25)36-11-10-35-22-13-18(2)12-19(3)14-22/h5-9,12-17H,4,10-11H2,1-3H3,(H,30,32).

What are the key properties of 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 506.99 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3451261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).