About (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide (PubChem CID 11456360) has the molecular formula C37H28ClN5O3
and a molecular weight of 626.12 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide |
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| PubChem CID | 11456360 |
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| Molecular Formula | C37H28ClN5O3 |
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| Molecular Weight | 626.12 g/mol |
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| Exact Mass | 625.19 |
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| IUPAC Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1cccc2cccnc12 |
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| InChI | InChI=1S/C37H28ClN5O3/c1-2-45-34-20-31-29(19-32(34)43-35(44)16-13-26-11-6-10-25-12-7-17-40-36(25)26)37(27(21-39)22-41-31)42-28-14-15-33(30(38)18-28)46-23-24-8-4-3-5-9-24/h3-20,22H,2,23H2,1H3,(H,41,42)(H,43,44)/b16-13+ |
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| InChIKey | VJBGCGWDTBHXQK-DTQAZKPQSA-N |
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| XLogP | 8.68 |
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| TPSA | 109.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.12 |
| LogP ≤ 5 | 8.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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]-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide (CID 11456360) is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide?
The InChIKey is VJBGCGWDTBHXQK-DTQAZKPQSA-N. The full InChI is InChI=1S/C37H28ClN5O3/c1-2-45-34-20-31-29(19-32(34)43-35(44)16-13-26-11-6-10-25-12-7-17-40-36(25)26)37(27(21-39)22-41-31)42-28-14-15-33(30(38)18-28)46-23-24-8-4-3-5-9-24/h3-20,22H,2,23H2,1H3,(H,41,42)(H,43,44)/b16-13+.
What are the key properties of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide?
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-quinolin-8-ylprop-2-enamide has a molecular weight of 626.12 g/mol, XLogP of 8.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 11456360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).