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

C26H22BrF2N2O7P — CID 11700108

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

[[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11700108) has the molecular formula C26H22BrF2N2O7P and a molecular weight of 623.34 g/mol. Its IUPAC name is [[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 11700108
• Molecular Formula: C26H22BrF2N2O7P
• Molecular Weight: 623.34 g/mol
• Exact Mass: 622.03
• IUPAC Name: [[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COC(=O)c1ccc(-c2cn(Cc3ccc(O)cc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
• InChI: InChI=1S/C26H22BrF2N2O7P/c1-38-24(33)19-7-5-18(6-8-19)23-15-30(13-16-2-9-20(32)10-3-16)25(34)31(23)14-17-4-11-21(22(27)12-17)26(28,29)39(35,36)37/h2-12,15,32H,13-14H2,1H3,(H2,35,36,37)
• InChIKey: QGENSPWIIKDHLM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 130.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.34
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11700108) is [[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

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

The canonical SMILES for [[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(-c2cn(Cc3ccc(O)cc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.

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

The InChIKey is QGENSPWIIKDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF2N2O7P/c1-38-24(33)19-7-5-18(6-8-19)23-15-30(13-16-2-9-20(32)10-3-16)25(34)31(23)14-17-4-11-21(22(27)12-17)26(28,29)39(35,36)37/h2-12,15,32H,13-14H2,1H3,(H2,35,36,37).

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

[[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 623.34 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11700108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).