About 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 69233676) has the molecular formula C27H24BrF2N2O8P
and a molecular weight of 653.37 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid |
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| PubChem CID | 69233676 |
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| Molecular Formula | C27H24BrF2N2O8P |
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| Molecular Weight | 653.37 g/mol |
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| Exact Mass | 652.04 |
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| IUPAC Name | 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid |
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| SMILES | COc1cc(Cn2cc(-c3ccc(C(=O)O)cc3)n(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c2=O)cc(OC)c1 |
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| InChI | InChI=1S/C27H24BrF2N2O8P/c1-37-22-9-18(10-23(12-22)38-2)13-31-15-25(19-5-7-20(8-6-19)26(33)34)32(27(31)35)14-17-3-4-21(24(28)11-17)16-41(36,39-29)40-30/h3-12,15H,13-14,16H2,1-2H3,(H,33,34) |
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| InChIKey | VBRMVXDFOKABSV-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 118.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.37 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid (CID 69233676) is 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid is COc1cc(Cn2cc(-c3ccc(C(=O)O)cc3)n(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c2=O)cc(OC)c1.
What is the InChIKey of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is VBRMVXDFOKABSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF2N2O8P/c1-37-22-9-18(10-23(12-22)38-2)13-31-15-25(19-5-7-20(8-6-19)26(33)34)32(27(31)35)14-17-3-4-21(24(28)11-17)16-41(36,39-29)40-30/h3-12,15H,13-14,16H2,1-2H3,(H,33,34).
What are the key properties of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 653.37 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 69233676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).