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

C29H26IN3O7 — CID 126029843

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

3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126029843) has the molecular formula C29H26IN3O7 and a molecular weight of 655.45 g/mol. Its IUPAC name is 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126029843
• Molecular Formula: C29H26IN3O7
• Molecular Weight: 655.45 g/mol
• Exact Mass: 655.08
• IUPAC Name: 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C29H26IN3O7/c1-3-39-24-14-19(12-22(30)26(24)40-16-18-5-4-6-20(11-18)28(36)37)13-23-27(35)33(29(38)32-23)15-25(34)31-21-9-7-17(2)8-10-21/h4-14H,3,15-16H2,1-2H3,(H,31,34)(H,32,38)(H,36,37)/b23-13+
• InChIKey: ZWLSWLGXUCCKOQ-YDZHTSKRSA-N
• XLogP: 4.81
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.45
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126029843) is 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1.

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

The InChIKey is ZWLSWLGXUCCKOQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C29H26IN3O7/c1-3-39-24-14-19(12-22(30)26(24)40-16-18-5-4-6-20(11-18)28(36)37)13-23-27(35)33(29(38)32-23)15-25(34)31-21-9-7-17(2)8-10-21/h4-14H,3,15-16H2,1-2H3,(H,31,34)(H,32,38)(H,36,37)/b23-13+.

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

3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 655.45 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126029843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).