About [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate (PubChem CID 142655415) has the molecular formula C36H45NO5
and a molecular weight of 571.76 g/mol. Its IUPAC name is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate.
Molecular Properties
| Compound Name | [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate |
|---|
| PubChem CID | 142655415 |
|---|
| Molecular Formula | C36H45NO5 |
|---|
| Molecular Weight | 571.76 g/mol |
|---|
| Exact Mass | 571.33 |
|---|
| IUPAC Name | [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate |
|---|
| SMILES | Cc1c(O)ccc(OC(=O)c2ccc(OC(=O)C3CCCCC3)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 |
|---|
| InChI | InChI=1S/C36H45NO5/c1-24(2)37(25(3)4)23-22-31(27-12-8-6-9-13-27)34-26(5)32(38)20-21-33(34)42-36(40)29-16-18-30(19-17-29)41-35(39)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24-25,28,31,38H,7,10-11,14-15,22-23H2,1-5H3/t31-/m1/s1 |
|---|
| InChIKey | AKBLEAXALBWKOF-WJOKGBTCSA-N |
|---|
| XLogP | 8.05 |
|---|
| TPSA | 76.07 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 571.76 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate 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-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
The IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate (CID 142655415) is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate.
What is the SMILES notation for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
The canonical SMILES for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate is Cc1c(O)ccc(OC(=O)c2ccc(OC(=O)C3CCCCC3)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
The InChIKey is AKBLEAXALBWKOF-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H45NO5/c1-24(2)37(25(3)4)23-22-31(27-12-8-6-9-13-27)34-26(5)32(38)20-21-33(34)42-36(40)29-16-18-30(19-17-29)41-35(39)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24-25,28,31,38H,7,10-11,14-15,22-23H2,1-5H3/t31-/m1/s1.
What are the key properties of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate has a molecular weight of 571.76 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate is sourced from PubChem (CID 142655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).