3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

C25H18Br2N2O6 — CID 126406065

About 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126406065) has the molecular formula C25H18Br2N2O6 and a molecular weight of 602.24 g/mol. Its IUPAC name is 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126406065
• Molecular Formula: C25H18Br2N2O6
• Molecular Weight: 602.24 g/mol
• Exact Mass: 599.95
• IUPAC Name: 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H18Br2N2O6/c1-34-19-12-16(11-18-23(30)28-29(24(18)31)17-8-3-2-4-9-17)20(26)21(27)22(19)35-13-14-6-5-7-15(10-14)25(32)33/h2-12H,13H2,1H3,(H,28,30)(H,32,33)/b18-11-
• InChIKey: YZQXCYMILDTRSA-WQRHYEAKSA-N
• XLogP: 4.96
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.24
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126406065) is 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is YZQXCYMILDTRSA-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H18Br2N2O6/c1-34-19-12-16(11-18-23(30)28-29(24(18)31)17-8-3-2-4-9-17)20(26)21(27)22(19)35-13-14-6-5-7-15(10-14)25(32)33/h2-12H,13H2,1H3,(H,28,30)(H,32,33)/b18-11-.

What are the key properties of 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?

3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 602.24 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126406065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).