[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C25H16BrClN2O4 — CID 126411632

About [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126411632) has the molecular formula C25H16BrClN2O4 and a molecular weight of 523.77 g/mol. Its IUPAC name is [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 126411632
• Molecular Formula: C25H16BrClN2O4
• Molecular Weight: 523.77 g/mol
• Exact Mass: 522.00
• IUPAC Name: [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Br)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O
• InChI: InChI=1S/C25H16BrClN2O4/c26-18-9-12-22(33-23(30)13-8-16-6-10-19(27)11-7-16)17(14-18)15-21-24(31)28-29(25(21)32)20-4-2-1-3-5-20/h1-15H,(H,28,31)/b13-8+,21-15+
• InChIKey: DRBNLRKUWILYGO-LBOBZYTGSA-N
• XLogP: 5.18
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.77
LogP ≤ 5	5.18
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-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126411632) is [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Br)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O.

What is the InChIKey of [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is DRBNLRKUWILYGO-LBOBZYTGSA-N. The full InChI is InChI=1S/C25H16BrClN2O4/c26-18-9-12-22(33-23(30)13-8-16-6-10-19(27)11-7-16)17(14-18)15-21-24(31)28-29(25(21)32)20-4-2-1-3-5-20/h1-15H,(H,28,31)/b13-8+,21-15+.

What are the key properties of [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 523.77 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126411632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).