About 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid
2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid (PubChem CID 87988200) has the molecular formula C27H22ClFN2O5
and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid.
Molecular Properties
| Compound Name | 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid |
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| PubChem CID | 87988200 |
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| Molecular Formula | C27H22ClFN2O5 |
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| Molecular Weight | 508.93 g/mol |
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| Exact Mass | 508.12 |
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| IUPAC Name | 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid |
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| SMILES | O=C1c2ccccc2C(=O)N1CCCC(F)(C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O |
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| InChI | InChI=1S/C27H22ClFN2O5/c28-20-12-10-18(11-13-20)17-6-8-19(9-7-17)23(30-36)16-27(29,26(34)35)14-3-15-31-24(32)21-4-1-2-5-22(21)25(31)33/h1-2,4-13,36H,3,14-16H2,(H,34,35)/b30-23+ |
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| InChIKey | LGJCTCXTISERQE-JJKYIXSRSA-N |
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| XLogP | 5.44 |
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| TPSA | 107.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.93 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid?
The IUPAC name of 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid (CID 87988200) is 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid.
What is the SMILES notation for 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid?
The canonical SMILES for 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid is O=C1c2ccccc2C(=O)N1CCCC(F)(C/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid?
The InChIKey is LGJCTCXTISERQE-JJKYIXSRSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c28-20-12-10-18(11-13-20)17-6-8-19(9-7-17)23(30-36)16-27(29,26(34)35)14-3-15-31-24(32)21-4-1-2-5-22(21)25(31)33/h1-2,4-13,36H,3,14-16H2,(H,34,35)/b30-23+.
What are the key properties of 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid?
2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid has a molecular weight of 508.93 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-5-(1,3-dioxoisoindol-2-yl)-2-fluoropentanoic acid is sourced from PubChem (CID 87988200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).