About [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate (PubChem CID 7905338) has the molecular formula C32H29ClF3NO5
and a molecular weight of 600.03 g/mol. Its IUPAC name is [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate.
Molecular Properties
| Compound Name | [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate |
|---|
| PubChem CID | 7905338 |
|---|
| Molecular Formula | C32H29ClF3NO5 |
|---|
| Molecular Weight | 600.03 g/mol |
|---|
| Exact Mass | 599.17 |
|---|
| IUPAC Name | [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate |
|---|
| SMILES | Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2CN2CCC(C)CC2)cc1 |
|---|
| InChI | InChI=1S/C32H29ClF3NO5/c1-18-4-6-21(7-5-18)31(39)41-26-11-9-23-27(38)29(40-22-8-10-25(33)20(3)16-22)30(32(34,35)36)42-28(23)24(26)17-37-14-12-19(2)13-15-37/h4-11,16,19H,12-15,17H2,1-3H3 |
|---|
| InChIKey | WPYMVPSELSLBKW-UHFFFAOYSA-N |
|---|
| XLogP | 8.33 |
|---|
| TPSA | 68.98 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 600.03 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate 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 [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
The IUPAC name of [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate (CID 7905338) is [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2CN2CCC(C)CC2)cc1.
What is the InChIKey of [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
The InChIKey is WPYMVPSELSLBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3NO5/c1-18-4-6-21(7-5-18)31(39)41-26-11-9-23-27(38)29(40-22-8-10-25(33)20(3)16-22)30(32(34,35)36)42-28(23)24(26)17-37-14-12-19(2)13-15-37/h4-11,16,19H,12-15,17H2,1-3H3.
What are the key properties of [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate has a molecular weight of 600.03 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 7905338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).