2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

C27H24IN3O6 — CID 126229198

About 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126229198) has the molecular formula C27H24IN3O6 and a molecular weight of 613.41 g/mol. Its IUPAC name is 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126229198
• Molecular Formula: C27H24IN3O6
• Molecular Weight: 613.41 g/mol
• Exact Mass: 613.07
• IUPAC Name: 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C27H24IN3O6/c1-35-22-6-4-3-5-20(22)29-25(32)15-31-26(33)21(30-27(31)34)13-18-9-12-23(24(14-18)36-2)37-16-17-7-10-19(28)11-8-17/h3-14H,15-16H2,1-2H3,(H,29,32)(H,30,34)/b21-13+
• InChIKey: YJHDLIRIHQDFRA-FYJGNVAPSA-N
• XLogP: 4.42
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.41
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126229198) is 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O.

What is the InChIKey of 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is YJHDLIRIHQDFRA-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H24IN3O6/c1-35-22-6-4-3-5-20(22)29-25(32)15-31-26(33)21(30-27(31)34)13-18-9-12-23(24(14-18)36-2)37-16-17-7-10-19(28)11-8-17/h3-14H,15-16H2,1-2H3,(H,29,32)(H,30,34)/b21-13+.

What are the key properties of 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 613.41 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126229198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).