About N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide
N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide (PubChem CID 156700997) has the molecular formula C34H26ClFN4O3
and a molecular weight of 593.06 g/mol. Its IUPAC name is N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide |
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| PubChem CID | 156700997 |
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| Molecular Formula | C34H26ClFN4O3 |
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| Molecular Weight | 593.06 g/mol |
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| Exact Mass | 592.17 |
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| IUPAC Name | N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c(C#N)cnc3cc2OCC)cc1 |
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| InChI | InChI=1S/C34H26ClFN4O3/c1-3-33(41)39-25-10-8-22(9-11-25)27-16-28-30(17-32(27)42-4-2)38-19-23(18-37)34(28)40-26-12-13-31(29(35)15-26)43-20-21-6-5-7-24(36)14-21/h3,5-17,19H,1,4,20H2,2H3,(H,38,40)(H,39,41) |
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| InChIKey | WWGCAAHJVNSJFJ-UHFFFAOYSA-N |
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| XLogP | 8.41 |
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| TPSA | 96.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 593.06 |
| LogP ≤ 5 | 8.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide (CID 156700997) is N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c(C#N)cnc3cc2OCC)cc1.
What is the InChIKey of N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide?
The InChIKey is WWGCAAHJVNSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClFN4O3/c1-3-33(41)39-25-10-8-22(9-11-25)27-16-28-30(17-32(27)42-4-2)38-19-23(18-37)34(28)40-26-12-13-31(29(35)15-26)43-20-21-6-5-7-24(36)14-21/h3,5-17,19H,1,4,20H2,2H3,(H,38,40)(H,39,41).
What are the key properties of N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide?
N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide has a molecular weight of 593.06 g/mol, XLogP of 8.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156700997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).