4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid

C25H18Br2N2O4 — CID 126079307

About 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126079307) has the molecular formula C25H18Br2N2O4 and a molecular weight of 570.24 g/mol. Its IUPAC name is 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126079307
• Molecular Formula: C25H18Br2N2O4
• Molecular Weight: 570.24 g/mol
• Exact Mass: 567.96
• IUPAC Name: 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H18Br2N2O4/c1-15-21(24(30)29(28-15)20-5-3-2-4-6-20)12-18-11-19(26)13-22(27)23(18)33-14-16-7-9-17(10-8-16)25(31)32/h2-13H,14H2,1H3,(H,31,32)/b21-12+
• InChIKey: UIEFVXDLKCLFSO-CIAFOILYSA-N
• XLogP: 6.29
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.24
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126079307) is 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is UIEFVXDLKCLFSO-CIAFOILYSA-N. The full InChI is InChI=1S/C25H18Br2N2O4/c1-15-21(24(30)29(28-15)20-5-3-2-4-6-20)12-18-11-19(26)13-22(27)23(18)33-14-16-7-9-17(10-8-16)25(31)32/h2-13H,14H2,1H3,(H,31,32)/b21-12+.

What are the key properties of 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?

4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 570.24 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126079307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).