About [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid
[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid (PubChem CID 143265652) has the molecular formula C21H22BrFN2O4P2
and a molecular weight of 527.27 g/mol. Its IUPAC name is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid.
Molecular Properties
| Compound Name | [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid |
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| PubChem CID | 143265652 |
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| Molecular Formula | C21H22BrFN2O4P2 |
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| Molecular Weight | 527.27 g/mol |
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| Exact Mass | 526.02 |
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| IUPAC Name | [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid |
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| SMILES | COC(=O)c1ccc(Cn2ccn(Cc3ccc(C(F)(P)P(C)O)c(Br)c3)c2=O)cc1 |
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| InChI | InChI=1S/C21H22BrFN2O4P2/c1-29-19(26)16-6-3-14(4-7-16)12-24-9-10-25(20(24)27)13-15-5-8-17(18(22)11-15)21(23,30)31(2)28/h3-11,28H,12-13,30H2,1-2H3 |
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| InChIKey | GFXYGJPSDBBOHR-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 73.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.27 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid?
The IUPAC name of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid (CID 143265652) is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid.
What is the SMILES notation for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid?
The canonical SMILES for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid is COC(=O)c1ccc(Cn2ccn(Cc3ccc(C(F)(P)P(C)O)c(Br)c3)c2=O)cc1.
What is the InChIKey of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid?
The InChIKey is GFXYGJPSDBBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O4P2/c1-29-19(26)16-6-3-14(4-7-16)12-24-9-10-25(20(24)27)13-15-5-8-17(18(22)11-15)21(23,30)31(2)28/h3-11,28H,12-13,30H2,1-2H3.
What are the key properties of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid?
[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid has a molecular weight of 527.27 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-fluoro-phosphanylmethyl]-methylphosphinous acid is sourced from PubChem (CID 143265652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).