About 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate
2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate (PubChem CID 90273720) has the molecular formula C47H37F3O6S
and a molecular weight of 786.87 g/mol. Its IUPAC name is 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate.
Molecular Properties
| Compound Name | 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate |
|---|
| PubChem CID | 90273720 |
|---|
| Molecular Formula | C47H37F3O6S |
|---|
| Molecular Weight | 786.87 g/mol |
|---|
| Exact Mass | 786.23 |
|---|
| IUPAC Name | 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate |
|---|
| SMILES | O=C(COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(O)cc3)c2)cc1)OCCOc1ccc(S(c2ccccc2)(c2ccccc2)C(F)(F)F)cc1 |
|---|
| InChI | InChI=1S/C47H37F3O6S/c48-47(49,50)57(43-7-3-1-4-8-43,44-9-5-2-6-10-44)45-25-23-41(24-26-45)54-27-28-55-46(53)32-56-42-21-15-35(16-22-42)38-30-36(33-11-17-39(51)18-12-33)29-37(31-38)34-13-19-40(52)20-14-34/h1-26,29-31,51-52H,27-28,32H2 |
|---|
| InChIKey | KWDQAJDCJUCKQT-UHFFFAOYSA-N |
|---|
| XLogP | 11.90 |
|---|
| TPSA | 85.22 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 57 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 786.87 |
| LogP ≤ 5 | 11.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]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 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate?
The IUPAC name of 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate (CID 90273720) is 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate is O=C(COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(O)cc3)c2)cc1)OCCOc1ccc(S(c2ccccc2)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate?
The InChIKey is KWDQAJDCJUCKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F3O6S/c48-47(49,50)57(43-7-3-1-4-8-43,44-9-5-2-6-10-44)45-25-23-41(24-26-45)54-27-28-55-46(53)32-56-42-21-15-35(16-22-42)38-30-36(33-11-17-39(51)18-12-33)29-37(31-38)34-13-19-40(52)20-14-34/h1-26,29-31,51-52H,27-28,32H2.
What are the key properties of 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate?
2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate has a molecular weight of 786.87 g/mol, XLogP of 11.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[diphenyl(trifluoromethyl)-λ4-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate is sourced from PubChem (CID 90273720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).