ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

C25H26BrN3O8 — CID 126235533

About ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126235533) has the molecular formula C25H26BrN3O8 and a molecular weight of 576.40 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126235533
• Molecular Formula: C25H26BrN3O8
• Molecular Weight: 576.40 g/mol
• Exact Mass: 575.09
• IUPAC Name: ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC
• InChI: InChI=1S/C25H26BrN3O8/c1-4-35-20-12-15(10-16(26)23(20)37-14-22(31)36-5-2)11-18-24(32)29(25(33)28-18)13-21(30)27-17-8-6-7-9-19(17)34-3/h6-12H,4-5,13-14H2,1-3H3,(H,27,30)(H,28,33)/b18-11+
• InChIKey: NOKINILHEUFJDF-WOJGMQOQSA-N
• XLogP: 3.33
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.40
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126235533) is ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The InChIKey is NOKINILHEUFJDF-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H26BrN3O8/c1-4-35-20-12-15(10-16(26)23(20)37-14-22(31)36-5-2)11-18-24(32)29(25(33)28-18)13-21(30)27-17-8-6-7-9-19(17)34-3/h6-12H,4-5,13-14H2,1-3H3,(H,27,30)(H,28,33)/b18-11+.

What are the key properties of ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 576.40 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126235533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).