About (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
(E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 25124394) has the molecular formula C24H21Cl2FN4O5
and a molecular weight of 535.36 g/mol. Its IUPAC name is (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid.
Molecular Properties
| Compound Name | (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid |
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| PubChem CID | 25124394 |
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| Molecular Formula | C24H21Cl2FN4O5 |
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| Molecular Weight | 535.36 g/mol |
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| Exact Mass | 534.09 |
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| IUPAC Name | (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid |
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| SMILES | COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/C(=O)O)CC1 |
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| InChI | InChI=1S/C24H21Cl2FN4O5/c1-35-18-11-17-14(24(29-12-28-17)30-16-3-2-15(25)22(26)23(16)27)10-19(18)36-13-6-8-31(9-7-13)20(32)4-5-21(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)(H,28,29,30)/b5-4+ |
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| InChIKey | BTQNXQYXFYZMNY-SNAWJCMRSA-N |
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| XLogP | 4.84 |
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| TPSA | 113.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.36 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid (CID 25124394) is (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is BTQNXQYXFYZMNY-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O5/c1-35-18-11-17-14(24(29-12-28-17)30-16-3-2-15(25)22(26)23(16)27)10-19(18)36-13-6-8-31(9-7-13)20(32)4-5-21(33)34/h2-5,10-13H,6-9H2,1H3,(H,33,34)(H,28,29,30)/b5-4+.
What are the key properties of (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 535.36 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 25124394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).