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

C28H26BrF2N2O8P — CID 11527588

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

[[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11527588) has the molecular formula C28H26BrF2N2O8P and a molecular weight of 667.40 g/mol. Its IUPAC name is [[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 11527588
• Molecular Formula: C28H26BrF2N2O8P
• Molecular Weight: 667.40 g/mol
• Exact Mass: 666.06
• IUPAC Name: [[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COC(=O)c1ccc(-c2cn(Cc3cc(OC)cc(OC)c3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
• InChI: InChI=1S/C28H26BrF2N2O8P/c1-39-21-10-18(11-22(13-21)40-2)14-32-16-25(19-5-7-20(8-6-19)26(34)41-3)33(27(32)35)15-17-4-9-23(24(29)12-17)28(30,31)42(36,37)38/h4-13,16H,14-15H2,1-3H3,(H2,36,37,38)
• InChIKey: CHTNWRCJIBXZJF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 129.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.40
LogP ≤ 5	5.21
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-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11527588) is [[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

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

The canonical SMILES for [[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(-c2cn(Cc3cc(OC)cc(OC)c3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.

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

The InChIKey is CHTNWRCJIBXZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF2N2O8P/c1-39-21-10-18(11-22(13-21)40-2)14-32-16-25(19-5-7-20(8-6-19)26(34)41-3)33(27(32)35)15-17-4-9-23(24(29)12-17)28(30,31)42(36,37)38/h4-13,16H,14-15H2,1-3H3,(H2,36,37,38).

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

[[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 667.40 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11527588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).