About (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 11192678) has the molecular formula C33H32ClN5O4
and a molecular weight of 598.10 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide |
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| PubChem CID | 11192678 |
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| Molecular Formula | C33H32ClN5O4 |
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| Molecular Weight | 598.10 g/mol |
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| Exact Mass | 597.21 |
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| IUPAC Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1 |
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| InChI | InChI=1S/C33H32ClN5O4/c1-2-42-31-19-28-26(18-29(31)38-32(40)9-6-12-39-13-15-41-16-14-39)33(24(20-35)21-36-28)37-25-10-11-30(27(34)17-25)43-22-23-7-4-3-5-8-23/h3-11,17-19,21H,2,12-16,22H2,1H3,(H,36,37)(H,38,40)/b9-6+ |
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| InChIKey | QDGDKZPMYPEBOC-RMKNXTFCSA-N |
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| XLogP | 6.31 |
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| TPSA | 108.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.10 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide (CID 11192678) is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is QDGDKZPMYPEBOC-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H32ClN5O4/c1-2-42-31-19-28-26(18-29(31)38-32(40)9-6-12-39-13-15-41-16-14-39)33(24(20-35)21-36-28)37-25-10-11-30(27(34)17-25)43-22-23-7-4-3-5-8-23/h3-11,17-19,21H,2,12-16,22H2,1H3,(H,36,37)(H,38,40)/b9-6+.
What are the key properties of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 598.10 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 11192678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).