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

C22H20BrF2N2O8P — CID 11577897

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

[[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11577897) has the molecular formula C22H20BrF2N2O8P and a molecular weight of 589.28 g/mol. Its IUPAC name is [[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 11577897
• Molecular Formula: C22H20BrF2N2O8P
• Molecular Weight: 589.28 g/mol
• Exact Mass: 588.01
• IUPAC Name: [[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: CCOC(=O)n1cc(-c2ccc(C(=O)OC)cc2)n(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1=O
• InChI: InChI=1S/C22H20BrF2N2O8P/c1-3-35-21(30)27-12-18(14-5-7-15(8-6-14)19(28)34-2)26(20(27)29)11-13-4-9-16(17(23)10-13)22(24,25)36(31,32)33/h4-10,12H,3,11H2,1-2H3,(H2,31,32,33)
• InChIKey: MOHRRHVXPCGAGV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.28
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11577897) is [[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

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

The canonical SMILES for [[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is CCOC(=O)n1cc(-c2ccc(C(=O)OC)cc2)n(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1=O.

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

The InChIKey is MOHRRHVXPCGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N2O8P/c1-3-35-21(30)27-12-18(14-5-7-15(8-6-14)19(28)34-2)26(20(27)29)11-13-4-9-16(17(23)10-13)22(24,25)36(31,32)33/h4-10,12H,3,11H2,1-2H3,(H2,31,32,33).

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

[[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 589.28 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-bromo-4-[[3-ethoxycarbonyl-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11577897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).