About 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid
2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid (PubChem CID 87748272) has the molecular formula C26H26FN3O6S
and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid.
Molecular Properties
| Compound Name | 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid |
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| PubChem CID | 87748272 |
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| Molecular Formula | C26H26FN3O6S |
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| Molecular Weight | 527.57 g/mol |
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| Exact Mass | 527.15 |
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| IUPAC Name | 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid |
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| SMILES | COc1ccc(F)c(-c2cccc(C3(c4ccc(C(CS(=O)(=O)O)OC)cc4)N=C(N)N(C)C3=O)c2)c1 |
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| InChI | InChI=1S/C26H26FN3O6S/c1-30-24(31)26(29-25(30)28,18-9-7-16(8-10-18)23(36-3)15-37(32,33)34)19-6-4-5-17(13-19)21-14-20(35-2)11-12-22(21)27/h4-14,23H,15H2,1-3H3,(H2,28,29)(H,32,33,34) |
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| InChIKey | LYEAXIDXRPQLOT-UHFFFAOYSA-N |
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| XLogP | 3.11 |
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| TPSA | 131.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.57 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?
The IUPAC name of 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid (CID 87748272) is 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid.
What is the SMILES notation for 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?
The canonical SMILES for 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid is COc1ccc(F)c(-c2cccc(C3(c4ccc(C(CS(=O)(=O)O)OC)cc4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?
The InChIKey is LYEAXIDXRPQLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6S/c1-30-24(31)26(29-25(30)28,18-9-7-16(8-10-18)23(36-3)15-37(32,33)34)19-6-4-5-17(13-19)21-14-20(35-2)11-12-22(21)27/h4-14,23H,15H2,1-3H3,(H2,28,29)(H,32,33,34).
What are the key properties of 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid?
2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid has a molecular weight of 527.57 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]-2-methoxyethanesulfonic acid is sourced from PubChem (CID 87748272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).