About (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
(2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid (PubChem CID 68981141) has the molecular formula C36H27FN2O5
and a molecular weight of 586.62 g/mol. Its IUPAC name is (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid |
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| PubChem CID | 68981141 |
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| Molecular Formula | C36H27FN2O5 |
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| Molecular Weight | 586.62 g/mol |
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| Exact Mass | 586.19 |
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| IUPAC Name | (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid |
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| SMILES | O=C(O)[C@H](Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C36H27FN2O5/c37-28-12-7-13-32-35(28)34(33(44-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(31(22-27)39(42)43)38-30(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,30,38H,20-21H2,(H,40,41)/t30-/m0/s1 |
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| InChIKey | CTHQHLFBRGKYCW-PMERELPUSA-N |
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| XLogP | 8.51 |
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| TPSA | 105.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.62 |
| LogP ≤ 5 | 8.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid (CID 68981141) is (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4cccc(F)c34)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The InChIKey is CTHQHLFBRGKYCW-PMERELPUSA-N. The full InChI is InChI=1S/C36H27FN2O5/c37-28-12-7-13-32-35(28)34(33(44-32)21-24-10-5-2-6-11-24)26-16-14-25(15-17-26)27-18-19-29(31(22-27)39(42)43)38-30(36(40)41)20-23-8-3-1-4-9-23/h1-19,22,30,38H,20-21H2,(H,40,41)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
(2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid has a molecular weight of 586.62 g/mol, XLogP of 8.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(2-benzyl-4-fluoro-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid is sourced from PubChem (CID 68981141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).