About 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid
4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid (PubChem CID 139350723) has the molecular formula C28H21ClFN3O6
and a molecular weight of 549.94 g/mol. Its IUPAC name is 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid.
Molecular Properties
| Compound Name | 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid |
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| PubChem CID | 139350723 |
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| Molecular Formula | C28H21ClFN3O6 |
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| Molecular Weight | 549.94 g/mol |
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| Exact Mass | 549.11 |
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| IUPAC Name | 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid |
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| SMILES | COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(=O)O |
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| InChI | InChI=1S/C28H21ClFN3O6/c1-38-24-14-21-18(13-19(24)25(34)35)22(8-11-31-21)39-23-7-6-17(12-20(23)29)33-27(37)28(9-10-28)26(36)32-16-4-2-15(30)3-5-16/h2-8,11-14H,9-10H2,1H3,(H,32,36)(H,33,37)(H,34,35) |
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| InChIKey | OKXRAGPSTORXAZ-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 126.85 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.94 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid (CID 139350723) is 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(=O)O.
What is the InChIKey of 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The InChIKey is OKXRAGPSTORXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O6/c1-38-24-14-21-18(13-19(24)25(34)35)22(8-11-31-21)39-23-7-6-17(12-20(23)29)33-27(37)28(9-10-28)26(36)32-16-4-2-15(30)3-5-16/h2-8,11-14H,9-10H2,1H3,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid has a molecular weight of 549.94 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 139350723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).