About [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 134472780) has the molecular formula C33H35FO2S
and a molecular weight of 514.71 g/mol. Its IUPAC name is [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
Molecular Properties
| Compound Name | [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate |
|---|
| PubChem CID | 134472780 |
|---|
| Molecular Formula | C33H35FO2S |
|---|
| Molecular Weight | 514.71 g/mol |
|---|
| Exact Mass | 514.23 |
|---|
| IUPAC Name | [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate |
|---|
| SMILES | CCC(C)(C)c1c(C)cc(C)cc1OC(=O)CC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21 |
|---|
| InChI | InChI=1S/C33H35FO2S/c1-8-33(5,6)32-21(3)15-20(2)16-30(32)36-31(35)19-28-22(4)27(26-14-11-24(34)18-29(26)28)17-23-9-12-25(37-7)13-10-23/h9-18H,8,19H2,1-7H3/b27-17- |
|---|
| InChIKey | JUYHOGJFIGJYFF-PKAZHMFMSA-N |
|---|
| XLogP | 9.18 |
|---|
| TPSA | 26.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 514.71 |
| LogP ≤ 5 | 9.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate 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 [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 134472780) is [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CCC(C)(C)c1c(C)cc(C)cc1OC(=O)CC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21.
What is the InChIKey of [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is JUYHOGJFIGJYFF-PKAZHMFMSA-N. The full InChI is InChI=1S/C33H35FO2S/c1-8-33(5,6)32-21(3)15-20(2)16-30(32)36-31(35)19-28-22(4)27(26-14-11-24(34)18-29(26)28)17-23-9-12-25(37-7)13-10-23/h9-18H,8,19H2,1-7H3/b27-17-.
What are the key properties of [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 514.71 g/mol, XLogP of 9.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 134472780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).