About 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (PubChem CID 24945689) has the molecular formula C29H30ClFN4O5
and a molecular weight of 569.03 g/mol. Its IUPAC name is 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.
Molecular Properties
| Compound Name | 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide |
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| PubChem CID | 24945689 |
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| Molecular Formula | C29H30ClFN4O5 |
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| Molecular Weight | 569.03 g/mol |
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| Exact Mass | 568.19 |
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| IUPAC Name | 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide |
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| SMILES | COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO |
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| InChI | InChI=1S/C29H30ClFN4O5/c1-38-26-16-24-22(15-27(26)39-12-5-3-2-4-9-28(36)35-37)29(33-18-32-24)34-21-10-11-25(23(30)14-21)40-17-19-7-6-8-20(31)13-19/h6-8,10-11,13-16,18,37H,2-5,9,12,17H2,1H3,(H,35,36)(H,32,33,34) |
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| InChIKey | OYAHQWRTIPQZIR-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 114.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.03 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide (CID 24945689) is 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO.
What is the InChIKey of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
The InChIKey is OYAHQWRTIPQZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O5/c1-38-26-16-24-22(15-27(26)39-12-5-3-2-4-9-28(36)35-37)29(33-18-32-24)34-21-10-11-25(23(30)14-21)40-17-19-7-6-8-20(31)13-19/h6-8,10-11,13-16,18,37H,2-5,9,12,17H2,1H3,(H,35,36)(H,32,33,34).
What are the key properties of 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide?
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide has a molecular weight of 569.03 g/mol, XLogP of 6.59, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide is sourced from PubChem (CID 24945689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).