About 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide (PubChem CID 143631700) has the molecular formula C31H31ClN2O4
and a molecular weight of 531.05 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide.
Molecular Properties
| Compound Name | 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide |
|---|
| PubChem CID | 143631700 |
|---|
| Molecular Formula | C31H31ClN2O4 |
|---|
| Molecular Weight | 531.05 g/mol |
|---|
| Exact Mass | 530.20 |
|---|
| IUPAC Name | 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide |
|---|
| SMILES | Cc1cccc(-c2ccc(C3=C(O)C4(CCCN(CC(=O)NC(C)c5ccccc5)C4)OC3=O)cc2Cl)c1 |
|---|
| InChI | InChI=1S/C31H31ClN2O4/c1-20-8-6-11-23(16-20)25-13-12-24(17-26(25)32)28-29(36)31(38-30(28)37)14-7-15-34(19-31)18-27(35)33-21(2)22-9-4-3-5-10-22/h3-6,8-13,16-17,21,36H,7,14-15,18-19H2,1-2H3,(H,33,35) |
|---|
| InChIKey | YINQLTNSHDGJRF-UHFFFAOYSA-N |
|---|
| XLogP | 5.85 |
|---|
| TPSA | 78.87 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 531.05 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide 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-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide (CID 143631700) is 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide is Cc1cccc(-c2ccc(C3=C(O)C4(CCCN(CC(=O)NC(C)c5ccccc5)C4)OC3=O)cc2Cl)c1.
What is the InChIKey of 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is YINQLTNSHDGJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O4/c1-20-8-6-11-23(16-20)25-13-12-24(17-26(25)32)28-29(36)31(38-30(28)37)14-7-15-34(19-31)18-27(35)33-21(2)22-9-4-3-5-10-22/h3-6,8-13,16-17,21,36H,7,14-15,18-19H2,1-2H3,(H,33,35).
What are the key properties of 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 531.05 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 143631700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).