N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C31H31N3O5 — CID 126234826

About N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 126234826) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 126234826
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C31H31N3O5/c1-4-11-24-16-22(18-27(38-3)29(24)39-20-21-12-7-6-8-13-21)17-26-30(36)34(31(37)33-26)19-28(35)32-25-15-10-9-14-23(25)5-2/h4,6-10,12-18H,1,5,11,19-20H2,2-3H3,(H,32,35)(H,33,37)/b26-17+
• InChIKey: BVQJRRFKPPQANL-YZSQISJMSA-N
• XLogP: 5.10
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 126234826) is N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(OC)c1OCc1ccccc1.

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

The InChIKey is BVQJRRFKPPQANL-YZSQISJMSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-4-11-24-16-22(18-27(38-3)29(24)39-20-21-12-7-6-8-13-21)17-26-30(36)34(31(37)33-26)19-28(35)32-25-15-10-9-14-23(25)5-2/h4,6-10,12-18H,1,5,11,19-20H2,2-3H3,(H,32,35)(H,33,37)/b26-17+.

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

N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-2-[(4E)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 126234826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).