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

C28H23IN4O6 — CID 126251179

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

2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126251179) has the molecular formula C28H23IN4O6 and a molecular weight of 638.42 g/mol. Its IUPAC name is 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126251179
• Molecular Formula: C28H23IN4O6
• Molecular Weight: 638.42 g/mol
• Exact Mass: 638.07
• IUPAC Name: 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O
• InChI: InChI=1S/C28H23IN4O6/c1-37-23-10-6-5-9-21(23)31-25(34)15-33-27(35)22(32-28(33)36)12-17-11-20(29)26(24(13-17)38-2)39-16-19-8-4-3-7-18(19)14-30/h3-13H,15-16H2,1-2H3,(H,31,34)(H,32,36)/b22-12+
• InChIKey: LYRJQQHJWUHGEE-WSDLNYQXSA-N
• XLogP: 4.29
• TPSA: 129.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.42
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 126251179) is 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O.

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

The InChIKey is LYRJQQHJWUHGEE-WSDLNYQXSA-N. The full InChI is InChI=1S/C28H23IN4O6/c1-37-23-10-6-5-9-21(23)31-25(34)15-33-27(35)22(32-28(33)36)12-17-11-20(29)26(24(13-17)38-2)39-16-19-8-4-3-7-18(19)14-30/h3-13H,15-16H2,1-2H3,(H,31,34)(H,32,36)/b22-12+.

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

2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 638.42 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126251179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).