About 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 22138970) has the molecular formula C26H31ClF3N3O3S
and a molecular weight of 558.07 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one |
|---|
| PubChem CID | 22138970 |
|---|
| Molecular Formula | C26H31ClF3N3O3S |
|---|
| Molecular Weight | 558.07 g/mol |
|---|
| Exact Mass | 557.17 |
|---|
| IUPAC Name | 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one |
|---|
| SMILES | CN(C)CCCCNCCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O |
|---|
| InChI | InChI=1S/C26H31ClF3N3O3S/c1-33(2)12-4-3-10-31-11-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)32-25(24)36/h5-8,13-14,18,31,34-35H,3-4,9-12,15H2,1-2H3,(H,32,36) |
|---|
| InChIKey | YTFQUSDFQLRFIT-UHFFFAOYSA-N |
|---|
| XLogP | 5.35 |
|---|
| TPSA | 88.59 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 558.07 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-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 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 22138970) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CN(C)CCCCNCCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is YTFQUSDFQLRFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O3S/c1-33(2)12-4-3-10-31-11-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)32-25(24)36/h5-8,13-14,18,31,34-35H,3-4,9-12,15H2,1-2H3,(H,32,36).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 558.07 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[4-(dimethylamino)butylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 22138970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).