About (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70681890) has the molecular formula C24H19F2NO5
and a molecular weight of 439.41 g/mol. Its IUPAC name is (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
Molecular Properties
| Compound Name | (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid |
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| PubChem CID | 70681890 |
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| Molecular Formula | C24H19F2NO5 |
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| Molecular Weight | 439.41 g/mol |
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| Exact Mass | 439.12 |
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| IUPAC Name | (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid |
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| SMILES | Cc1cccc(Cn2cc(Cc3ccc(F)cc3F)cc(/C(O)=C/C(=O)C(=O)O)c2=O)c1 |
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| InChI | InChI=1S/C24H19F2NO5/c1-14-3-2-4-15(7-14)12-27-13-16(8-17-5-6-18(25)10-20(17)26)9-19(23(27)30)21(28)11-22(29)24(31)32/h2-7,9-11,13,28H,8,12H2,1H3,(H,31,32)/b21-11- |
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| InChIKey | OPTFFDKCBRSFGD-NHDPSOOVSA-N |
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| XLogP | 3.63 |
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| TPSA | 96.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 439.41 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70681890) is (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is Cc1cccc(Cn2cc(Cc3ccc(F)cc3F)cc(/C(O)=C/C(=O)C(=O)O)c2=O)c1.
What is the InChIKey of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is OPTFFDKCBRSFGD-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H19F2NO5/c1-14-3-2-4-15(7-14)12-27-13-16(8-17-5-6-18(25)10-20(17)26)9-19(23(27)30)21(28)11-22(29)24(31)32/h2-7,9-11,13,28H,8,12H2,1H3,(H,31,32)/b21-11-.
What are the key properties of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 439.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70681890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).