4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H19BrFN3O6 — CID 126219951

About 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126219951) has the molecular formula C26H19BrFN3O6 and a molecular weight of 568.36 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126219951
• Molecular Formula: C26H19BrFN3O6
• Molecular Weight: 568.36 g/mol
• Exact Mass: 567.04
• IUPAC Name: 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O)Nc1ccccc1F
• InChI: InChI=1S/C26H19BrFN3O6/c27-18-11-16(7-10-22(18)37-14-15-5-8-17(9-6-15)25(34)35)12-21-24(33)31(26(36)30-21)13-23(32)29-20-4-2-1-3-19(20)28/h1-12H,13-14H2,(H,29,32)(H,30,36)(H,34,35)/b21-12+
• InChIKey: SXLSYCRQWSJTKQ-CIAFOILYSA-N
• XLogP: 4.40
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.36
LogP ≤ 5	4.40
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 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126219951) is 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O)Nc1ccccc1F.

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

The InChIKey is SXLSYCRQWSJTKQ-CIAFOILYSA-N. The full InChI is InChI=1S/C26H19BrFN3O6/c27-18-11-16(7-10-22(18)37-14-15-5-8-17(9-6-15)25(34)35)12-21-24(33)31(26(36)30-21)13-23(32)29-20-4-2-1-3-19(20)28/h1-12H,13-14H2,(H,29,32)(H,30,36)(H,34,35)/b21-12+.

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

4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 568.36 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126219951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).