3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C28H25IN2O6 — CID 126236289

About 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126236289) has the molecular formula C28H25IN2O6 and a molecular weight of 612.42 g/mol. Its IUPAC name is 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126236289
• Molecular Formula: C28H25IN2O6
• Molecular Weight: 612.42 g/mol
• Exact Mass: 612.08
• IUPAC Name: 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H25IN2O6/c1-3-36-24-14-20(12-22(29)25(24)37-16-19-5-4-6-21(11-19)27(33)34)13-23-26(32)31(28(35)30-23)15-18-9-7-17(2)8-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,35)(H,33,34)/b23-13+
• InChIKey: BJQGSLCAKCVJBC-YDZHTSKRSA-N
• XLogP: 5.37
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.42
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126236289) is 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is BJQGSLCAKCVJBC-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H25IN2O6/c1-3-36-24-14-20(12-22(29)25(24)37-16-19-5-4-6-21(11-19)27(33)34)13-23-26(32)31(28(35)30-23)15-18-9-7-17(2)8-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,35)(H,33,34)/b23-13+.

What are the key properties of 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 612.42 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126236289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).