3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C33H27BrClN3O6 — CID 126411299

About 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126411299) has the molecular formula C33H27BrClN3O6 and a molecular weight of 676.95 g/mol. Its IUPAC name is 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126411299
• Molecular Formula: C33H27BrClN3O6
• Molecular Weight: 676.95 g/mol
• Exact Mass: 675.08
• IUPAC Name: 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(Br)c3)o2)cc1
• InChI: InChI=1S/C33H27BrClN3O6/c1-20-6-7-21(2)38(20)25-8-10-26(11-9-25)42-19-27-12-13-30(44-27)32(39)37-36-17-23-15-28(34)31(29(35)16-23)43-18-22-4-3-5-24(14-22)33(40)41/h3-17H,18-19H2,1-2H3,(H,37,39)(H,40,41)/b36-17+
• InChIKey: XWUMVGQZDGZPIG-KULFSUQXSA-N
• XLogP: 7.72
• TPSA: 115.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.95
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126411299) is 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(Br)c3)o2)cc1.

What is the InChIKey of 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is XWUMVGQZDGZPIG-KULFSUQXSA-N. The full InChI is InChI=1S/C33H27BrClN3O6/c1-20-6-7-21(2)38(20)25-8-10-26(11-9-25)42-19-27-12-13-30(44-27)32(39)37-36-17-23-15-28(34)31(29(35)16-23)43-18-22-4-3-5-24(14-22)33(40)41/h3-17H,18-19H2,1-2H3,(H,37,39)(H,40,41)/b36-17+.

What are the key properties of 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 676.95 g/mol, XLogP of 7.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-6-chloro-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126411299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).