About bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate
bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate (PubChem CID 87506634) has the molecular formula C47H38F2N4O4
and a molecular weight of 760.84 g/mol. Its IUPAC name is bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate.
Molecular Properties
| Compound Name | bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate |
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| PubChem CID | 87506634 |
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| Molecular Formula | C47H38F2N4O4 |
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| Molecular Weight | 760.84 g/mol |
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| Exact Mass | 760.29 |
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| IUPAC Name | bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate |
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| SMILES | Cc1c(C#N)c(N)c(-c2ccccc2COC(=O)C(C)(C)C(=O)OCc2ccccc2-c2c(N)c(C#N)c(C)c(-c3ccccc3)c2F)c(F)c1-c1ccccc1 |
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| InChI | InChI=1S/C47H38F2N4O4/c1-27-35(23-50)43(52)39(41(48)37(27)29-15-7-5-8-16-29)33-21-13-11-19-31(33)25-56-45(54)47(3,4)46(55)57-26-32-20-12-14-22-34(32)40-42(49)38(30-17-9-6-10-18-30)28(2)36(24-51)44(40)53/h5-22H,25-26,52-53H2,1-4H3 |
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| InChIKey | MRTLWGADQBTBHL-UHFFFAOYSA-N |
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| XLogP | 9.97 |
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| TPSA | 152.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 760.84 |
| LogP ≤ 5 | 9.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate?
The IUPAC name of bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate (CID 87506634) is bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate.
What is the SMILES notation for bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate?
The canonical SMILES for bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate is Cc1c(C#N)c(N)c(-c2ccccc2COC(=O)C(C)(C)C(=O)OCc2ccccc2-c2c(N)c(C#N)c(C)c(-c3ccccc3)c2F)c(F)c1-c1ccccc1.
What is the InChIKey of bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate?
The InChIKey is MRTLWGADQBTBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F2N4O4/c1-27-35(23-50)43(52)39(41(48)37(27)29-15-7-5-8-16-29)33-21-13-11-19-31(33)25-56-45(54)47(3,4)46(55)57-26-32-20-12-14-22-34(32)40-42(49)38(30-17-9-6-10-18-30)28(2)36(24-51)44(40)53/h5-22H,25-26,52-53H2,1-4H3.
What are the key properties of bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate?
bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate has a molecular weight of 760.84 g/mol, XLogP of 9.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)phenyl]methyl] 2,2-dimethylpropanedioate is sourced from PubChem (CID 87506634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).