4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H18BrClN2O8 — CID 126405298

About 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126405298) has the molecular formula C25H18BrClN2O8 and a molecular weight of 589.78 g/mol. Its IUPAC name is 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126405298
• Molecular Formula: C25H18BrClN2O8
• Molecular Weight: 589.78 g/mol
• Exact Mass: 587.99
• IUPAC Name: 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCc3ccc(C(=O)O)cc3)C2=O)o1
• InChI: InChI=1S/C25H18BrClN2O8/c1-35-24(33)20-7-6-17(37-20)11-29-22(30)19(28-25(29)34)9-15-8-16(27)10-18(26)21(15)36-12-13-2-4-14(5-3-13)23(31)32/h2-10H,11-12H2,1H3,(H,28,34)(H,31,32)/b19-9-
• InChIKey: QPFXLOISVWIHOF-OCKHKDLRSA-N
• XLogP: 4.85
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126405298) is 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCc3ccc(C(=O)O)cc3)C2=O)o1.

What is the InChIKey of 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is QPFXLOISVWIHOF-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H18BrClN2O8/c1-35-24(33)20-7-6-17(37-20)11-29-22(30)19(28-25(29)34)9-15-8-16(27)10-18(26)21(15)36-12-13-2-4-14(5-3-13)23(31)32/h2-10H,11-12H2,1H3,(H,28,34)(H,31,32)/b19-9-.

What are the key properties of 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 589.78 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126405298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).