About 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate
1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate (PubChem CID 142789928) has the molecular formula C33H28ClN3O3
and a molecular weight of 550.06 g/mol. Its IUPAC name is 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate.
Molecular Properties
| Compound Name | 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate |
|---|
| PubChem CID | 142789928 |
|---|
| Molecular Formula | C33H28ClN3O3 |
|---|
| Molecular Weight | 550.06 g/mol |
|---|
| Exact Mass | 549.18 |
|---|
| IUPAC Name | 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate |
|---|
| SMILES | Cc1noc(-c2ccc(-c3ccc(C(C)OC(=O)C4CC4)cc3)cc2)c1Nc1cncc(-c2ccccc2Cl)c1 |
|---|
| InChI | InChI=1S/C33H28ClN3O3/c1-20-31(36-28-17-27(18-35-19-28)29-5-3-4-6-30(29)34)32(40-37-20)25-13-11-24(12-14-25)23-9-7-22(8-10-23)21(2)39-33(38)26-15-16-26/h3-14,17-19,21,26,36H,15-16H2,1-2H3 |
|---|
| InChIKey | REQPZILOCJJSAN-UHFFFAOYSA-N |
|---|
| XLogP | 8.79 |
|---|
| TPSA | 77.25 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 550.06 |
| LogP ≤ 5 | 8.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate 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 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
The IUPAC name of 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate (CID 142789928) is 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
The canonical SMILES for 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate is Cc1noc(-c2ccc(-c3ccc(C(C)OC(=O)C4CC4)cc3)cc2)c1Nc1cncc(-c2ccccc2Cl)c1.
What is the InChIKey of 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
The InChIKey is REQPZILOCJJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O3/c1-20-31(36-28-17-27(18-35-19-28)29-5-3-4-6-30(29)34)32(40-37-20)25-13-11-24(12-14-25)23-9-7-22(8-10-23)21(2)39-33(38)26-15-16-26/h3-14,17-19,21,26,36H,15-16H2,1-2H3.
What are the key properties of 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate?
1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate has a molecular weight of 550.06 g/mol, XLogP of 8.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[5-(2-chlorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 142789928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).