About 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 118542544) has the molecular formula C28H21ClF2N2O4
and a molecular weight of 522.94 g/mol. Its IUPAC name is 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid |
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| PubChem CID | 118542544 |
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| Molecular Formula | C28H21ClF2N2O4 |
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| Molecular Weight | 522.94 g/mol |
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| Exact Mass | 522.12 |
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| IUPAC Name | 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid |
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| SMILES | Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F |
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| InChI | InChI=1S/C28H21ClF2N2O4/c1-16-13-24(33(37)15-21(16)25-23(30)12-11-22(29)26(25)31)20(14-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-13,15,20H,14H2,1H3,(H,32,34)(H,35,36) |
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| InChIKey | YWOOOSNQCNIOEJ-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 93.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.94 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (CID 118542544) is 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F.
What is the InChIKey of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is YWOOOSNQCNIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF2N2O4/c1-16-13-24(33(37)15-21(16)25-23(30)12-11-22(29)26(25)31)20(14-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-13,15,20H,14H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 522.94 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118542544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).