About 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid (PubChem CID 20602580) has the molecular formula C37H32ClN3O6
and a molecular weight of 650.13 g/mol. Its IUPAC name is 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid |
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| PubChem CID | 20602580 |
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| Molecular Formula | C37H32ClN3O6 |
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| Molecular Weight | 650.13 g/mol |
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| Exact Mass | 649.20 |
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| IUPAC Name | 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid |
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| SMILES | Cc1cc(C(=O)NC2CCC(Oc3ccc4cc(Oc5ccc(C(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc(Cl)n1 |
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| InChI | InChI=1S/C37H32ClN3O6/c1-22-18-26(21-34(38)39-22)36(43)40-27-10-16-29(17-11-27)47-31-15-9-24-19-30(14-8-25(24)20-31)46-28-12-6-23(7-13-28)35(42)41-33-5-3-2-4-32(33)37(44)45/h2-9,12-15,18-21,27,29H,10-11,16-17H2,1H3,(H,40,43)(H,41,42)(H,44,45) |
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| InChIKey | ZHVDIBTUEDWITA-UHFFFAOYSA-N |
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| XLogP | 8.06 |
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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 | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.13 |
| LogP ≤ 5 | 8.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid (CID 20602580) is 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid is Cc1cc(C(=O)NC2CCC(Oc3ccc4cc(Oc5ccc(C(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc(Cl)n1.
What is the InChIKey of 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The InChIKey is ZHVDIBTUEDWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN3O6/c1-22-18-26(21-34(38)39-22)36(43)40-27-10-16-29(17-11-27)47-31-15-9-24-19-30(14-8-25(24)20-31)46-28-12-6-23(7-13-28)35(42)41-33-5-3-2-4-32(33)37(44)45/h2-9,12-15,18-21,27,29H,10-11,16-17H2,1H3,(H,40,43)(H,41,42)(H,44,45).
What are the key properties of 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid has a molecular weight of 650.13 g/mol, XLogP of 8.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 20602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).