2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C22H19Br2N3O6 — CID 126240571

About 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126240571) has the molecular formula C22H19Br2N3O6 and a molecular weight of 581.22 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126240571
• Molecular Formula: C22H19Br2N3O6
• Molecular Weight: 581.22 g/mol
• Exact Mass: 578.96
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O
• InChI: InChI=1S/C22H19Br2N3O6/c1-2-13-5-3-4-6-16(13)25-18(28)10-27-21(31)17(26-22(27)32)9-12-7-14(23)20(15(24)8-12)33-11-19(29)30/h3-9H,2,10-11H2,1H3,(H,25,28)(H,26,32)(H,29,30)/b17-9+
• InChIKey: WCUFAMDFKQFCOZ-RQZCQDPDSA-N
• XLogP: 3.77
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.22
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126240571) is 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O.

What is the InChIKey of 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is WCUFAMDFKQFCOZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H19Br2N3O6/c1-2-13-5-3-4-6-16(13)25-18(28)10-27-21(31)17(26-22(27)32)9-12-7-14(23)20(15(24)8-12)33-11-19(29)30/h3-9H,2,10-11H2,1H3,(H,25,28)(H,26,32)(H,29,30)/b17-9+.

What are the key properties of 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 581.22 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126240571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).