About [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate (PubChem CID 170432340) has the molecular formula C28H23ClF3NO6
and a molecular weight of 561.94 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate.
Molecular Properties
| Compound Name | [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate |
|---|
| PubChem CID | 170432340 |
|---|
| Molecular Formula | C28H23ClF3NO6 |
|---|
| Molecular Weight | 561.94 g/mol |
|---|
| Exact Mass | 561.12 |
|---|
| IUPAC Name | [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate |
|---|
| SMILES | CCOC(=O)OCOc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(OC)c(Cl)cc12 |
|---|
| InChI | InChI=1S/C28H23ClF3NO6/c1-4-36-27(34)38-15-37-26-21-13-22(29)24(35-3)14-23(21)33-16(2)25(26)19-7-5-17(6-8-19)18-9-11-20(12-10-18)39-28(30,31)32/h5-14H,4,15H2,1-3H3 |
|---|
| InChIKey | ZRIMNUQKMLHYFT-UHFFFAOYSA-N |
|---|
| XLogP | 7.95 |
|---|
| TPSA | 76.11 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 561.94 |
| LogP ≤ 5 | 7.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate 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 [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate (CID 170432340) is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate is CCOC(=O)OCOc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(OC)c(Cl)cc12.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
The InChIKey is ZRIMNUQKMLHYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO6/c1-4-36-27(34)38-15-37-26-21-13-22(29)24(35-3)14-23(21)33-16(2)25(26)19-7-5-17(6-8-19)18-9-11-20(12-10-18)39-28(30,31)32/h5-14H,4,15H2,1-3H3.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate has a molecular weight of 561.94 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate is sourced from PubChem (CID 170432340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).