About methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate
methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate (PubChem CID 59404868) has the molecular formula C25H23Cl2FN4O5
and a molecular weight of 549.39 g/mol. Its IUPAC name is methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate.
Molecular Properties
| Compound Name | methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate |
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| PubChem CID | 59404868 |
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| Molecular Formula | C25H23Cl2FN4O5 |
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| Molecular Weight | 549.39 g/mol |
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| Exact Mass | 548.10 |
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| IUPAC Name | methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate |
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| SMILES | COC(=O)/C=C\C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1 |
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| InChI | InChI=1S/C25H23Cl2FN4O5/c1-35-19-12-18-15(25(30-13-29-18)31-17-4-3-16(26)23(27)24(17)28)11-20(19)37-14-7-9-32(10-8-14)21(33)5-6-22(34)36-2/h3-6,11-14H,7-10H2,1-2H3,(H,29,30,31)/b6-5- |
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| InChIKey | RCFPCLJXQUFHGD-WAYWQWQTSA-N |
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| XLogP | 4.93 |
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| TPSA | 102.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.39 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate (CID 59404868) is methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate?
The InChIKey is RCFPCLJXQUFHGD-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O5/c1-35-19-12-18-15(25(30-13-29-18)31-17-4-3-16(26)23(27)24(17)28)11-20(19)37-14-7-9-32(10-8-14)21(33)5-6-22(34)36-2/h3-6,11-14H,7-10H2,1-2H3,(H,29,30,31)/b6-5-.
What are the key properties of methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate?
methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 549.39 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 59404868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).