About 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 88519974) has the molecular formula C22H26F3NO3S
and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one |
|---|
| PubChem CID | 88519974 |
|---|
| Molecular Formula | C22H26F3NO3S |
|---|
| Molecular Weight | 441.52 g/mol |
|---|
| Exact Mass | 441.16 |
|---|
| IUPAC Name | 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one |
|---|
| SMILES | C=CCOC1=C(C(C)=NOCC)C(=O)CC(CCSc2ccc(C(F)(F)F)cc2)C1 |
|---|
| InChI | InChI=1S/C22H26F3NO3S/c1-4-11-28-20-14-16(13-19(27)21(20)15(3)26-29-5-2)10-12-30-18-8-6-17(7-9-18)22(23,24)25/h4,6-9,16H,1,5,10-14H2,2-3H3 |
|---|
| InChIKey | ZUAUJWNOBACOGX-UHFFFAOYSA-N |
|---|
| XLogP | 6.04 |
|---|
| TPSA | 47.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 441.52 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one 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-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 88519974) is 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is C=CCOC1=C(C(C)=NOCC)C(=O)CC(CCSc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is ZUAUJWNOBACOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3S/c1-4-11-28-20-14-16(13-19(27)21(20)15(3)26-29-5-2)10-12-30-18-8-6-17(7-9-18)22(23,24)25/h4,6-9,16H,1,5,10-14H2,2-3H3.
What are the key properties of 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 441.52 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 88519974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).