About N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide
N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide (PubChem CID 166166992) has the molecular formula C29H25ClFN3O3
and a molecular weight of 517.99 g/mol. Its IUPAC name is N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide.
Molecular Properties
| Compound Name | N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide |
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| PubChem CID | 166166992 |
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| Molecular Formula | C29H25ClFN3O3 |
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| Molecular Weight | 517.99 g/mol |
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| Exact Mass | 517.16 |
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| IUPAC Name | N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide |
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| SMILES | CC(=O)NC(C)(C)C#Cc1cccc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)c1 |
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| InChI | InChI=1S/C29H25ClFN3O3/c1-18(35)32-29(2,3)11-10-19-6-5-7-20(14-19)23-16-22(31)17-24(27(23)36)21-8-9-26(25(30)15-21)34-13-12-33(4)28(34)37/h5-9,12-17,36H,1-4H3,(H,32,35) |
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| InChIKey | FAQWNQLDZNCCHQ-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 76.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.99 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide?
The IUPAC name of N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide (CID 166166992) is N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide?
The canonical SMILES for N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide is CC(=O)NC(C)(C)C#Cc1cccc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)c1.
What is the InChIKey of N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide?
The InChIKey is FAQWNQLDZNCCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O3/c1-18(35)32-29(2,3)11-10-19-6-5-7-20(14-19)23-16-22(31)17-24(27(23)36)21-8-9-26(25(30)15-21)34-13-12-33(4)28(34)37/h5-9,12-17,36H,1-4H3,(H,32,35).
What are the key properties of N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide?
N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide has a molecular weight of 517.99 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]-2-methylbut-3-yn-2-yl]acetamide is sourced from PubChem (CID 166166992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).