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

C23H21BrClN3O7 — CID 126254916

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

ethyl 2-[2-bromo-6-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126254916) has the molecular formula C23H21BrClN3O7 and a molecular weight of 566.79 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-chloro-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-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126254916
• Molecular Formula: C23H21BrClN3O7
• Molecular Weight: 566.79 g/mol
• Exact Mass: 565.03
• IUPAC Name: ethyl 2-[2-bromo-6-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br
• InChI: InChI=1S/C23H21BrClN3O7/c1-3-34-20(30)12-35-21-14(24)8-13(9-15(21)25)10-17-22(31)28(23(32)27-17)11-19(29)26-16-6-4-5-7-18(16)33-2/h4-10H,3,11-12H2,1-2H3,(H,26,29)(H,27,32)/b17-10+
• InChIKey: IHVZVTYRHZFGKY-LICLKQGHSA-N
• XLogP: 3.58
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-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-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126254916) is ethyl 2-[2-bromo-6-chloro-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-chloro-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-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br.

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

The InChIKey is IHVZVTYRHZFGKY-LICLKQGHSA-N. The full InChI is InChI=1S/C23H21BrClN3O7/c1-3-34-20(30)12-35-21-14(24)8-13(9-15(21)25)10-17-22(31)28(23(32)27-17)11-19(29)26-16-6-4-5-7-18(16)33-2/h4-10H,3,11-12H2,1-2H3,(H,26,29)(H,27,32)/b17-10+.

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

ethyl 2-[2-bromo-6-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 566.79 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126254916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).