[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate

C23H13Cl3N2O4 — CID 4237659

About [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate

[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 4237659) has the molecular formula C23H13Cl3N2O4 and a molecular weight of 487.73 g/mol. Its IUPAC name is [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 4237659
• Molecular Formula: C23H13Cl3N2O4
• Molecular Weight: 487.73 g/mol
• Exact Mass: 485.99
• IUPAC Name: [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H13Cl3N2O4/c24-14-7-9-20(32-23(31)17-8-6-15(25)12-19(17)26)13(10-14)11-18-21(29)27-28(22(18)30)16-4-2-1-3-5-16/h1-12H,(H,27,29)
• InChIKey: PZPWAVZUTFUFJW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	5.33
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate (CID 4237659) is [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is PZPWAVZUTFUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3N2O4/c24-14-7-9-20(32-23(31)17-8-6-15(25)12-19(17)26)13(10-14)11-18-21(29)27-28(22(18)30)16-4-2-1-3-5-16/h1-12H,(H,27,29).

What are the key properties of [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate?

[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 487.73 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4237659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).