About 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333755) has the molecular formula C28H18ClF3N4O5
and a molecular weight of 582.92 g/mol. Its IUPAC name is 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
Molecular Properties
| Compound Name | 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide |
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| PubChem CID | 134333755 |
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| Molecular Formula | C28H18ClF3N4O5 |
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| Molecular Weight | 582.92 g/mol |
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| Exact Mass | 582.09 |
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| IUPAC Name | 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide |
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| SMILES | COc1cc2nccc(Oc3ccc(Nc4c(Nc5cccc(C(F)(F)F)c5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O |
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| InChI | InChI=1S/C28H18ClF3N4O5/c1-40-22-12-20-16(11-17(22)27(33)39)21(7-8-34-20)41-15-5-6-19(18(29)10-15)36-24-23(25(37)26(24)38)35-14-4-2-3-13(9-14)28(30,31)32/h2-12,35-36H,1H3,(H2,33,39) |
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| InChIKey | SPLBKALUBSJBLL-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 132.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.92 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333755) is 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4c(Nc5cccc(C(F)(F)F)c5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is SPLBKALUBSJBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O5/c1-40-22-12-20-16(11-17(22)27(33)39)21(7-8-34-20)41-15-5-6-19(18(29)10-15)36-24-23(25(37)26(24)38)35-14-4-2-3-13(9-14)28(30,31)32/h2-12,35-36H,1H3,(H2,33,39).
What are the key properties of 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 582.92 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).