5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C24H17BrN2O7 — CID 4216564

About 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 4216564) has the molecular formula C24H17BrN2O7 and a molecular weight of 525.31 g/mol. Its IUPAC name is 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 4216564
• Molecular Formula: C24H17BrN2O7
• Molecular Weight: 525.31 g/mol
• Exact Mass: 524.02
• IUPAC Name: 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)cc1
• InChI: InChI=1S/C24H17BrN2O7/c1-2-33-24(32)13-3-6-15(7-4-13)27-22(29)19(21(28)26-27)12-16-8-10-20(34-16)17-9-5-14(25)11-18(17)23(30)31/h3-12H,2H2,1H3,(H,26,28)(H,30,31)
• InChIKey: FQJOGTZGTMSFHO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.31
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 4216564) is 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)cc1.

What is the InChIKey of 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is FQJOGTZGTMSFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O7/c1-2-33-24(32)13-3-6-15(7-4-13)27-22(29)19(21(28)26-27)12-16-8-10-20(34-16)17-9-5-14(25)11-18(17)23(30)31/h3-12H,2H2,1H3,(H,26,28)(H,30,31).

What are the key properties of 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?

5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 525.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4216564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).