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

C31H24N4O4 — CID 126110857

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

2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126110857) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126110857
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3c(OCc4ccccc4C#N)ccc4ccccc34)C2=O)c1
• InChI: InChI=1S/C31H24N4O4/c1-20-7-6-11-24(15-20)33-29(36)18-35-30(37)27(34-31(35)38)16-26-25-12-5-4-8-21(25)13-14-28(26)39-19-23-10-3-2-9-22(23)17-32/h2-16H,18-19H2,1H3,(H,33,36)(H,34,38)/b27-16+
• InChIKey: FPUPRZKZNLHBKW-JVWAILMASA-N
• XLogP: 5.13
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 126110857) is 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3c(OCc4ccccc4C#N)ccc4ccccc34)C2=O)c1.

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

The InChIKey is FPUPRZKZNLHBKW-JVWAILMASA-N. The full InChI is InChI=1S/C31H24N4O4/c1-20-7-6-11-24(15-20)33-29(36)18-35-30(37)27(34-31(35)38)16-26-25-12-5-4-8-21(25)13-14-28(26)39-19-23-10-3-2-9-22(23)17-32/h2-16H,18-19H2,1H3,(H,33,36)(H,34,38)/b27-16+.

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

2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 516.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126110857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).