[[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C28H24BrF2N2O6P — CID 69233683

About [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 69233683) has the molecular formula C28H24BrF2N2O6P and a molecular weight of 633.38 g/mol. Its IUPAC name is [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 69233683
• Molecular Formula: C28H24BrF2N2O6P
• Molecular Weight: 633.38 g/mol
• Exact Mass: 632.05
• IUPAC Name: [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
• SMILES: O=c1n(Cc2ccccc2)cc(C2=COC=C(C3=CC=CCC3)O2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
• InChI: InChI=1S/C28H24BrF2N2O6P/c29-23-13-20(11-12-22(23)28(30,31)40(35,36)37)15-33-24(16-32(27(33)34)14-19-7-3-1-4-8-19)26-18-38-17-25(39-26)21-9-5-2-6-10-21/h1-5,7-9,11-13,16-18H,6,10,14-15H2,(H2,35,36,37)
• InChIKey: HKWBIIKLIPAXLZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.38
LogP ≤ 5	6.20
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 [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 69233683) is [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is O=c1n(Cc2ccccc2)cc(C2=COC=C(C3=CC=CCC3)O2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.

What is the InChIKey of [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The InChIKey is HKWBIIKLIPAXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF2N2O6P/c29-23-13-20(11-12-22(23)28(30,31)40(35,36)37)15-33-24(16-32(27(33)34)14-19-7-3-1-4-8-19)26-18-38-17-25(39-26)21-9-5-2-6-10-21/h1-5,7-9,11-13,16-18H,6,10,14-15H2,(H2,35,36,37).

What are the key properties of [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

[[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 633.38 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[3-benzyl-5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69233683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).