4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid

C₂₈H₂₁ClF₂N₂O₄ — CID 118542544

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
• PubChem CID: 118542544
• Molecular Formula: C₂₈H₂₁ClF₂N₂O₄
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.12
• IUPAC Name: 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-4-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
• SMILES: Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F
• 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)
• InChIKey: YWOOOSNQCNIOEJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 93.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).

Sources

• PubChem CID 118542544 — identifiers, structure, computed properties (public domain)

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