About [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate
[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 153276887) has the molecular formula C35H44F2O3Si
and a molecular weight of 578.82 g/mol. Its IUPAC name is [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate |
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| PubChem CID | 153276887 |
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| Molecular Formula | C35H44F2O3Si |
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| Molecular Weight | 578.82 g/mol |
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| Exact Mass | 578.30 |
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| IUPAC Name | [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)ccc1[Si](C)(C)CCCCCO |
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| InChI | InChI=1S/C35H44F2O3Si/c1-6-7-9-12-26-13-15-27(16-14-26)30-18-19-31(34(37)33(30)36)28-17-20-32(41(4,5)22-11-8-10-21-38)29(23-28)24-40-35(39)25(2)3/h13-20,23,38H,2,6-12,21-22,24H2,1,3-5H3 |
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| InChIKey | PMGSQOGCTDKRJX-UHFFFAOYSA-N |
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| XLogP | 8.73 |
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| TPSA | 46.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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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 | 578.82 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate (CID 153276887) is [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)ccc1[Si](C)(C)CCCCCO.
What is the InChIKey of [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is PMGSQOGCTDKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2O3Si/c1-6-7-9-12-26-13-15-27(16-14-26)30-18-19-31(34(37)33(30)36)28-17-20-32(41(4,5)22-11-8-10-21-38)29(23-28)24-40-35(39)25(2)3/h13-20,23,38H,2,6-12,21-22,24H2,1,3-5H3.
What are the key properties of [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate?
[5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 578.82 g/mol, XLogP of 8.73, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-2-[5-hydroxypentyl(dimethyl)silyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 153276887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).