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

C23H22BrN3O8 — CID 126251820

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

methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126251820) has the molecular formula C23H22BrN3O8 and a molecular weight of 548.35 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126251820
• Molecular Formula: C23H22BrN3O8
• Molecular Weight: 548.35 g/mol
• Exact Mass: 547.06
• IUPAC Name: methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC
• InChI: InChI=1S/C23H22BrN3O8/c1-32-17-7-5-4-6-15(17)25-19(28)11-27-22(30)16(26-23(27)31)9-13-8-14(24)21(18(10-13)33-2)35-12-20(29)34-3/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,31)/b16-9+
• InChIKey: WWPGKBJQRVNRAC-CXUHLZMHSA-N
• XLogP: 2.55
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.35
LogP ≤ 5	2.55
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 methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126251820) is methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC.

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

The InChIKey is WWPGKBJQRVNRAC-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H22BrN3O8/c1-32-17-7-5-4-6-15(17)25-19(28)11-27-22(30)16(26-23(27)31)9-13-8-14(24)21(18(10-13)33-2)35-12-20(29)34-3/h4-10H,11-12H2,1-3H3,(H,25,28)(H,26,31)/b16-9+.

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

methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 548.35 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126251820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).