3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H21BrN2O5 — CID 126256539

About 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126256539) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126256539
• Molecular Formula: C26H21BrN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.06
• IUPAC Name: 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(Br)c3)C2=O)c1
• InChI: InChI=1S/C26H21BrN2O5/c1-16-4-2-5-18(10-16)14-29-24(30)22(28-26(29)33)13-17-8-9-23(21(27)12-17)34-15-19-6-3-7-20(11-19)25(31)32/h2-13H,14-15H2,1H3,(H,28,33)(H,31,32)/b22-13+
• InChIKey: NKBDVISMDQZFKD-LPYMAVHISA-N
• XLogP: 5.13
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126256539) is 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(Br)c3)C2=O)c1.

What is the InChIKey of 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is NKBDVISMDQZFKD-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-16-4-2-5-18(10-16)14-29-24(30)22(28-26(29)33)13-17-8-9-23(21(27)12-17)34-15-19-6-3-7-20(11-19)25(31)32/h2-13H,14-15H2,1H3,(H,28,33)(H,31,32)/b22-13+.

What are the key properties of 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 521.37 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126256539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).