[[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

C25H20BrF2N2O6P — CID 11548859

About [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11548859) has the molecular formula C25H20BrF2N2O6P and a molecular weight of 593.32 g/mol. Its IUPAC name is [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 11548859
• Molecular Formula: C25H20BrF2N2O6P
• Molecular Weight: 593.32 g/mol
• Exact Mass: 592.02
• IUPAC Name: [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COC(=O)c1ccc(-c2cn(-c3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
• InChI: InChI=1S/C25H20BrF2N2O6P/c1-36-23(31)18-10-8-17(9-11-18)22-15-29(19-5-3-2-4-6-19)24(32)30(22)14-16-7-12-20(21(26)13-16)25(27,28)37(33,34)35/h2-13,15H,14H2,1H3,(H2,33,34,35)
• InChIKey: DEDADQDXMUWDKA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 110.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.32
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11548859) is [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(-c2cn(-c3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.

What is the InChIKey of [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is DEDADQDXMUWDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF2N2O6P/c1-36-23(31)18-10-8-17(9-11-18)22-15-29(19-5-3-2-4-6-19)24(32)30(22)14-16-7-12-20(21(26)13-16)25(27,28)37(33,34)35/h2-13,15H,14H2,1H3,(H2,33,34,35).

What are the key properties of [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

[[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 593.32 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11548859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).