2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid

C27H24IN3O6 — CID 126404559

About 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid

2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid (PubChem CID 126404559) has the molecular formula C27H24IN3O6 and a molecular weight of 613.41 g/mol. Its IUPAC name is 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid
• PubChem CID: 126404559
• Molecular Formula: C27H24IN3O6
• Molecular Weight: 613.41 g/mol
• Exact Mass: 613.07
• IUPAC Name: 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(OCC(=O)O)c(I)c3)o2)cc1
• InChI: InChI=1S/C27H24IN3O6/c1-17-3-4-18(2)31(17)20-6-8-21(9-7-20)35-15-22-10-12-25(37-22)27(34)30-29-14-19-5-11-24(23(28)13-19)36-16-26(32)33/h3-14H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b29-14+
• InChIKey: AXXAMFUPJDMUKJ-IPPBACCNSA-N
• XLogP: 5.10
• TPSA: 115.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.41
LogP ≤ 5	5.10
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid (CID 126404559) is 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(OCC(=O)O)c(I)c3)o2)cc1.

What is the InChIKey of 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid?

The InChIKey is AXXAMFUPJDMUKJ-IPPBACCNSA-N. The full InChI is InChI=1S/C27H24IN3O6/c1-17-3-4-18(2)31(17)20-6-8-21(9-7-20)35-15-22-10-12-25(37-22)27(34)30-29-14-19-5-11-24(23(28)13-19)36-16-26(32)33/h3-14H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b29-14+.

What are the key properties of 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid?

2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid has a molecular weight of 613.41 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]acetic acid is sourced from PubChem (CID 126404559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).