About [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane
[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane (PubChem CID 68529561) has the molecular formula C33H45FO3Si
and a molecular weight of 536.80 g/mol. Its IUPAC name is [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane.
Molecular Properties
| Compound Name | [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane |
|---|
| PubChem CID | 68529561 |
|---|
| Molecular Formula | C33H45FO3Si |
|---|
| Molecular Weight | 536.80 g/mol |
|---|
| Exact Mass | 536.31 |
|---|
| IUPAC Name | [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane |
|---|
| SMILES | COCOc1ccc(Cc2c(C)cc(O[Si](C(C)C)(C(C)C)C(C)C)cc2C)cc1Cc1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C33H45FO3Si/c1-22(2)38(23(3)4,24(5)6)37-31-16-25(7)32(26(8)17-31)20-28-12-15-33(36-21-35-9)29(19-28)18-27-10-13-30(34)14-11-27/h10-17,19,22-24H,18,20-21H2,1-9H3 |
|---|
| InChIKey | ZLTITSSDNIKFOF-UHFFFAOYSA-N |
|---|
| XLogP | 9.16 |
|---|
| TPSA | 27.69 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 536.80 |
| LogP ≤ 5 | 9.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane?
The IUPAC name of [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane (CID 68529561) is [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane is COCOc1ccc(Cc2c(C)cc(O[Si](C(C)C)(C(C)C)C(C)C)cc2C)cc1Cc1ccc(F)cc1.
What is the InChIKey of [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane?
The InChIKey is ZLTITSSDNIKFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FO3Si/c1-22(2)38(23(3)4,24(5)6)37-31-16-25(7)32(26(8)17-31)20-28-12-15-33(36-21-35-9)29(19-28)18-27-10-13-30(34)14-11-27/h10-17,19,22-24H,18,20-21H2,1-9H3.
What are the key properties of [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane?
[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane has a molecular weight of 536.80 g/mol, XLogP of 9.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 68529561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).