methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C28H28N4O5 — CID 126235337

About methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126235337) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 126235337
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O
• InChI: InChI=1S/C28H28N4O5/c1-5-19-10-6-8-12-22(19)29-25(33)16-31-26(34)23(30-28(31)36)15-20-14-17(2)32(18(20)3)24-13-9-7-11-21(24)27(35)37-4/h6-15H,5,16H2,1-4H3,(H,29,33)(H,30,36)/b23-15+
• InChIKey: KHKKVPOPWRUWRA-HZHRSRAPSA-N
• XLogP: 3.97
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126235337) is methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O.

What is the InChIKey of methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is KHKKVPOPWRUWRA-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-5-19-10-6-8-12-22(19)29-25(33)16-31-26(34)23(30-28(31)36)15-20-14-17(2)32(18(20)3)24-13-9-7-11-21(24)27(35)37-4/h6-15H,5,16H2,1-4H3,(H,29,33)(H,30,36)/b23-15+.

What are the key properties of methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 500.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126235337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).