About 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline
2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline (PubChem CID 129043749) has the molecular formula C30H25ClFN
and a molecular weight of 453.99 g/mol. Its IUPAC name is 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline.
Molecular Properties
| Compound Name | 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline |
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| PubChem CID | 129043749 |
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| Molecular Formula | C30H25ClFN |
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| Molecular Weight | 453.99 g/mol |
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| Exact Mass | 453.17 |
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| IUPAC Name | 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline |
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| SMILES | C=C/C(=C\C=C/C)C(c1ccc(F)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(C)c2c1 |
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| InChI | InChI=1S/C30H25ClFN/c1-4-6-10-21(5-2)29(23-13-16-25(32)17-14-23)24-15-18-27-26(19-24)20(3)28(30(31)33-27)22-11-8-7-9-12-22/h4-19,29H,2H2,1,3H3/b6-4-,21-10+ |
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| InChIKey | WWIMFTUZRZRQNF-LERQAXIQSA-N |
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| XLogP | 8.82 |
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| TPSA | 12.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 453.99 |
| LogP ≤ 5 | 8.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline?
The IUPAC name of 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline (CID 129043749) is 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline.
What is the SMILES notation for 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline?
The canonical SMILES for 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline is C=C/C(=C\C=C/C)C(c1ccc(F)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(C)c2c1.
What is the InChIKey of 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline?
The InChIKey is WWIMFTUZRZRQNF-LERQAXIQSA-N. The full InChI is InChI=1S/C30H25ClFN/c1-4-6-10-21(5-2)29(23-13-16-25(32)17-14-23)24-15-18-27-26(19-24)20(3)28(30(31)33-27)22-11-8-7-9-12-22/h4-19,29H,2H2,1,3H3/b6-4-,21-10+.
What are the key properties of 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline?
2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline has a molecular weight of 453.99 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2E,4Z)-2-ethenyl-1-(4-fluorophenyl)hexa-2,4-dienyl]-4-methyl-3-phenylquinoline is sourced from PubChem (CID 129043749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).