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

C20H14Br2FN3O6 — CID 126218191

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

2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126218191) has the molecular formula C20H14Br2FN3O6 and a molecular weight of 571.15 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126218191
• Molecular Formula: C20H14Br2FN3O6
• Molecular Weight: 571.15 g/mol
• Exact Mass: 568.92
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br
• InChI: InChI=1S/C20H14Br2FN3O6/c21-11-5-10(6-12(22)18(11)32-9-17(28)29)7-15-19(30)26(20(31)25-15)8-16(27)24-14-4-2-1-3-13(14)23/h1-7H,8-9H2,(H,24,27)(H,25,31)(H,28,29)/b15-7+
• InChIKey: PADYLHMNUVRGES-VIZOYTHASA-N
• XLogP: 3.35
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.15
LogP ≤ 5	3.35
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-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126218191) is 2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-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-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br.

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

The InChIKey is PADYLHMNUVRGES-VIZOYTHASA-N. The full InChI is InChI=1S/C20H14Br2FN3O6/c21-11-5-10(6-12(22)18(11)32-9-17(28)29)7-15-19(30)26(20(31)25-15)8-16(27)24-14-4-2-1-3-13(14)23/h1-7H,8-9H2,(H,24,27)(H,25,31)(H,28,29)/b15-7+.

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

2-[2,6-dibromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 571.15 g/mol, XLogP of 3.35, 7 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-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126218191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).