About 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate
8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate (PubChem CID 70122287) has the molecular formula C36H45Cl2NO5
and a molecular weight of 642.66 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate.
Molecular Properties
| Compound Name | 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate |
|---|
| PubChem CID | 70122287 |
|---|
| Molecular Formula | C36H45Cl2NO5 |
|---|
| Molecular Weight | 642.66 g/mol |
|---|
| Exact Mass | 641.27 |
|---|
| IUPAC Name | 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate |
|---|
| SMILES | COC(=O)CC(CCCCC(=O)OC(C)(C)C)c1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 |
|---|
| InChI | InChI=1S/C36H45Cl2NO5/c1-36(2,3)44-34(40)9-7-6-8-29(24-35(41)42-5)26-14-20-32(21-15-26)43-23-22-39(4)25-33(27-10-16-30(37)17-11-27)28-12-18-31(38)19-13-28/h10-21,29,33H,6-9,22-25H2,1-5H3 |
|---|
| InChIKey | QIRVTUFLTGWLPS-UHFFFAOYSA-N |
|---|
| XLogP | 8.68 |
|---|
| TPSA | 65.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 642.66 |
| LogP ≤ 5 | 8.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate 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 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate (CID 70122287) is 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate is COC(=O)CC(CCCCC(=O)OC(C)(C)C)c1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate?
The InChIKey is QIRVTUFLTGWLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45Cl2NO5/c1-36(2,3)44-34(40)9-7-6-8-29(24-35(41)42-5)26-14-20-32(21-15-26)43-23-22-39(4)25-33(27-10-16-30(37)17-11-27)28-12-18-31(38)19-13-28/h10-21,29,33H,6-9,22-25H2,1-5H3.
What are the key properties of 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate?
8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate has a molecular weight of 642.66 g/mol, XLogP of 8.68, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-methyl 3-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]octanedioate is sourced from PubChem (CID 70122287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).