About (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
(Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70684011) has the molecular formula C24H20FNO5
and a molecular weight of 421.42 g/mol. Its IUPAC name is (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
Molecular Properties
| Compound Name | (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid |
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| PubChem CID | 70684011 |
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| Molecular Formula | C24H20FNO5 |
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| Molecular Weight | 421.42 g/mol |
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| Exact Mass | 421.13 |
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| IUPAC Name | (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid |
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| SMILES | Cc1cccc(Cn2cc(Cc3ccccc3F)cc(/C(O)=C/C(=O)C(=O)O)c2=O)c1 |
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| InChI | InChI=1S/C24H20FNO5/c1-15-5-4-6-16(9-15)13-26-14-17(10-18-7-2-3-8-20(18)25)11-19(23(26)29)21(27)12-22(28)24(30)31/h2-9,11-12,14,27H,10,13H2,1H3,(H,30,31)/b21-12- |
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| InChIKey | BIBBURZZTKCIDJ-MTJSOVHGSA-N |
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| XLogP | 3.49 |
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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 | 31 |
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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 | 421.42 |
| LogP ≤ 5 | 3.49 |
| 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-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70684011) is (Z)-4-[5-[(2-fluorophenyl)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-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is Cc1cccc(Cn2cc(Cc3ccccc3F)cc(/C(O)=C/C(=O)C(=O)O)c2=O)c1.
What is the InChIKey of (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is BIBBURZZTKCIDJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-15-5-4-6-16(9-15)13-26-14-17(10-18-7-2-3-8-20(18)25)11-19(23(26)29)21(27)12-22(28)24(30)31/h2-9,11-12,14,27H,10,13H2,1H3,(H,30,31)/b21-12-.
What are the key properties of (Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-[(2-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 421.42 g/mol, XLogP of 3.49, 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-fluorophenyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70684011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).