[[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C26H22BrF2N2O6P — CID 11628658

IUPAC[[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H22BrF2N2O6P/c1-37-24(32)20-10-8-19(9-11-20)23-16-30(25(33)31(23)15-17-5-3-2-4-6-17)14-18-7-12-21(22(27)13-18)26(28,29)38(34,35)36/h2-13,16H,14-15H2,1H3,(H2,34,35,36)
InChIKeyMMIGLBRXQIBUOV-UHFFFAOYSA-N
MW607.34 g/mol
LogP5.19
Rot. Bonds8

About [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11628658) has the molecular formula C26H22BrF2N2O6P and a molecular weight of 607.34 g/mol. Its IUPAC name is [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID11628658
Molecular FormulaC26H22BrF2N2O6P
Molecular Weight607.34 g/mol
Exact Mass606.04
IUPAC Name[[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H22BrF2N2O6P/c1-37-24(32)20-10-8-19(9-11-20)23-16-30(25(33)31(23)15-17-5-3-2-4-6-17)14-18-7-12-21(22(27)13-18)26(28,29)38(34,35)36/h2-13,16H,14-15H2,1H3,(H2,34,35,36)
InChIKeyMMIGLBRXQIBUOV-UHFFFAOYSA-N
XLogP5.19
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.34
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11628658) is [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(-c2cn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is MMIGLBRXQIBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF2N2O6P/c1-37-24(32)20-10-8-19(9-11-20)23-16-30(25(33)31(23)15-17-5-3-2-4-6-17)14-18-7-12-21(22(27)13-18)26(28,29)38(34,35)36/h2-13,16H,14-15H2,1H3,(H2,34,35,36).
What are the key properties of [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 607.34 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-benzyl-4-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11628658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).