About 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide
3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide (PubChem CID 89347906) has the molecular formula C29H32F2N4O2
and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide.
Molecular Properties
| Compound Name | 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide |
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| PubChem CID | 89347906 |
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| Molecular Formula | C29H32F2N4O2 |
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| Molecular Weight | 506.60 g/mol |
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| Exact Mass | 506.25 |
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| IUPAC Name | 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide |
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| SMILES | C=C(Nc1c(OC)cc(-c2ccc(F)cc2F)cc1/C(C)=N/C(CC)C(CC)C(N)=O)c1cccnc1 |
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| InChI | InChI=1S/C29H32F2N4O2/c1-6-22(29(32)36)26(7-2)34-18(4)24-13-20(23-11-10-21(30)15-25(23)31)14-27(37-5)28(24)35-17(3)19-9-8-12-33-16-19/h8-16,22,26,35H,3,6-7H2,1-2,4-5H3,(H2,32,36)/b34-18+ |
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| InChIKey | WGIWLAISULOJID-FABQOPTDSA-N |
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| XLogP | 6.22 |
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| TPSA | 89.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.60 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide?
The IUPAC name of 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide (CID 89347906) is 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide.
What is the SMILES notation for 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide?
The canonical SMILES for 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide is C=C(Nc1c(OC)cc(-c2ccc(F)cc2F)cc1/C(C)=N/C(CC)C(CC)C(N)=O)c1cccnc1.
What is the InChIKey of 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide?
The InChIKey is WGIWLAISULOJID-FABQOPTDSA-N. The full InChI is InChI=1S/C29H32F2N4O2/c1-6-22(29(32)36)26(7-2)34-18(4)24-13-20(23-11-10-21(30)15-25(23)31)14-27(37-5)28(24)35-17(3)19-9-8-12-33-16-19/h8-16,22,26,35H,3,6-7H2,1-2,4-5H3,(H2,32,36)/b34-18+.
What are the key properties of 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide?
3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide has a molecular weight of 506.60 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(2,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide is sourced from PubChem (CID 89347906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).