About (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
(Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70690276) has the molecular formula C23H16ClF2NO5
and a molecular weight of 459.83 g/mol. Its IUPAC name is (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
Molecular Properties
| Compound Name | (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid |
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| PubChem CID | 70690276 |
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| Molecular Formula | C23H16ClF2NO5 |
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| Molecular Weight | 459.83 g/mol |
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| Exact Mass | 459.07 |
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| IUPAC Name | (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid |
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| SMILES | O=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccc(F)c(Cl)c2F)c1=O |
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| InChI | InChI=1S/C23H16ClF2NO5/c24-20-17(25)7-6-15(21(20)26)12-27-11-14(8-13-4-2-1-3-5-13)9-16(22(27)30)18(28)10-19(29)23(31)32/h1-7,9-11,28H,8,12H2,(H,31,32)/b18-10- |
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| InChIKey | RWUWHILFLPHWAH-ZDLGFXPLSA-N |
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| XLogP | 3.97 |
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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 | 459.83 |
| LogP ≤ 5 | 3.97 |
| 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': 'halogenated_ring_2', '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-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70690276) is (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccc(F)c(Cl)c2F)c1=O.
What is the InChIKey of (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RWUWHILFLPHWAH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H16ClF2NO5/c24-20-17(25)7-6-15(21(20)26)12-27-11-14(8-13-4-2-1-3-5-13)9-16(22(27)30)18(28)10-19(29)23(31)32/h1-7,9-11,28H,8,12H2,(H,31,32)/b18-10-.
What are the key properties of (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 459.83 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-benzyl-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70690276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).