About [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol
[2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol (PubChem CID 68827063) has the molecular formula C33H45FO4Si
and a molecular weight of 552.80 g/mol. Its IUPAC name is [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol.
Molecular Properties
| Compound Name | [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol |
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| PubChem CID | 68827063 |
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| Molecular Formula | C33H45FO4Si |
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| Molecular Weight | 552.80 g/mol |
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| Exact Mass | 552.31 |
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| IUPAC Name | [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol |
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| SMILES | COCOc1ccc(CO)c(-c2c(C)cc(O[Si](C(C)C)(C(C)C)C(C)C)cc2C)c1Cc1ccc(F)cc1 |
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| InChI | InChI=1S/C33H45FO4Si/c1-21(2)39(22(3)4,23(5)6)38-29-16-24(7)32(25(8)17-29)33-27(19-35)12-15-31(37-20-36-9)30(33)18-26-10-13-28(34)14-11-26/h10-17,21-23,35H,18-20H2,1-9H3 |
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| InChIKey | DNXGWMUHPIEGPK-UHFFFAOYSA-N |
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| XLogP | 8.73 |
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| TPSA | 47.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.80 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol?
The IUPAC name of [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol (CID 68827063) is [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol.
What is the SMILES notation for [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol?
The canonical SMILES for [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol is COCOc1ccc(CO)c(-c2c(C)cc(O[Si](C(C)C)(C(C)C)C(C)C)cc2C)c1Cc1ccc(F)cc1.
What is the InChIKey of [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol?
The InChIKey is DNXGWMUHPIEGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FO4Si/c1-21(2)39(22(3)4,23(5)6)38-29-16-24(7)32(25(8)17-29)33-27(19-35)12-15-31(37-20-36-9)30(33)18-26-10-13-28(34)14-11-26/h10-17,21-23,35H,18-20H2,1-9H3.
What are the key properties of [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol?
[2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol has a molecular weight of 552.80 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methanol is sourced from PubChem (CID 68827063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).