About (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70686132) has the molecular formula C23H16Cl2FNO5
and a molecular weight of 476.29 g/mol. Its IUPAC name is (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
Molecular Properties
| Compound Name | (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid |
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| PubChem CID | 70686132 |
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| Molecular Formula | C23H16Cl2FNO5 |
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| Molecular Weight | 476.29 g/mol |
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| Exact Mass | 475.04 |
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| IUPAC Name | (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)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(Cc2cccc(Cl)c2)cn(Cc2cccc(Cl)c2F)c1=O |
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| InChI | InChI=1S/C23H16Cl2FNO5/c24-16-5-1-3-13(8-16)7-14-9-17(19(28)10-20(29)23(31)32)22(30)27(11-14)12-15-4-2-6-18(25)21(15)26/h1-6,8-11,28H,7,12H2,(H,31,32)/b19-10- |
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| InChIKey | PFNWHXNDBHGCNK-GRSHGNNSSA-N |
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| XLogP | 4.49 |
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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 | 476.29 |
| LogP ≤ 5 | 4.49 |
| 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-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70686132) is (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cc(Cc2cccc(Cl)c2)cn(Cc2cccc(Cl)c2F)c1=O.
What is the InChIKey of (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is PFNWHXNDBHGCNK-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H16Cl2FNO5/c24-16-5-1-3-13(8-16)7-14-9-17(19(28)10-20(29)23(31)32)22(30)27(11-14)12-15-4-2-6-18(25)21(15)26/h1-6,8-11,28H,7,12H2,(H,31,32)/b19-10-.
What are the key properties of (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 476.29 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70686132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).