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

C19H16BrF2N2O6P — CID 11620548

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

[[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11620548) has the molecular formula C19H16BrF2N2O6P and a molecular weight of 517.22 g/mol. Its IUPAC name is [[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 11620548
• Molecular Formula: C19H16BrF2N2O6P
• Molecular Weight: 517.22 g/mol
• Exact Mass: 515.99
• IUPAC Name: [[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COC(=O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
• InChI: InChI=1S/C19H16BrF2N2O6P/c1-30-17(25)13-5-3-12(4-6-13)16-9-23-18(26)24(16)10-11-2-7-14(15(20)8-11)19(21,22)31(27,28)29/h2-9H,10H2,1H3,(H,23,26)(H2,27,28,29)
• InChIKey: YULOZYJKEXKMBD-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 121.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.22
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11620548) is [[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

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

The canonical SMILES for [[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.

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

The InChIKey is YULOZYJKEXKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N2O6P/c1-30-17(25)13-5-3-12(4-6-13)16-9-23-18(26)24(16)10-11-2-7-14(15(20)8-11)19(21,22)31(27,28)29/h2-9H,10H2,1H3,(H,23,26)(H2,27,28,29).

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

[[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 517.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-bromo-4-[[4-(4-methoxycarbonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11620548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).