[[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C37H40BrF2N2O10P — CID 59685989

About [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 59685989) has the molecular formula C37H40BrF2N2O10P and a molecular weight of 821.60 g/mol. Its IUPAC name is [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• PubChem CID: 59685989
• Molecular Formula: C37H40BrF2N2O10P
• Molecular Weight: 821.60 g/mol
• Exact Mass: 820.16
• IUPAC Name: [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• SMILES: CC(C)(C)C(=O)OCOC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C)c(Br)c2)cc1
• InChI: InChI=1S/C37H40BrF2N2O10P/c1-35(2,3)32(44)50-22-49-31(43)27-15-13-26(14-16-27)30-21-41(19-24-10-8-7-9-11-24)34(46)42(30)20-25-12-17-28(29(38)18-25)37(39,40)53(47,48)52-23-51-33(45)36(4,5)6/h7-18,21H,19-20,22-23H2,1-6H3,(H,47,48)
• InChIKey: WRVGBJFJLSYMJN-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 152.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.60
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The IUPAC name of [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 59685989) is [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

What is the SMILES notation for [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The canonical SMILES for [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C)c(Br)c2)cc1.

What is the InChIKey of [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The InChIKey is WRVGBJFJLSYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40BrF2N2O10P/c1-35(2,3)32(44)50-22-49-31(43)27-15-13-26(14-16-27)30-21-41(19-24-10-8-7-9-11-24)34(46)42(30)20-25-12-17-28(29(38)18-25)37(39,40)53(47,48)52-23-51-33(45)36(4,5)6/h7-18,21H,19-20,22-23H2,1-6H3,(H,47,48).

What are the key properties of [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

[[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 821.60 g/mol, XLogP of 7.68, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 59685989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).