[(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate

C28H29F2NO6 — CID 162135220

About [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate

[(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate (PubChem CID 162135220) has the molecular formula C28H29F2NO6 and a molecular weight of 513.54 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate
• PubChem CID: 162135220
• Molecular Formula: C28H29F2NO6
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate
• SMILES: COc1cc[n+]([O-])c(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)c(C)c2)c2ccc(F)c(C)c2)c1O
• InChI: InChI=1S/C28H29F2NO6/c1-15-12-19(6-8-21(15)29)25(20-7-9-22(30)16(2)13-20)18(4)37-28(34)17(3)14-23(32)26-27(33)24(36-5)10-11-31(26)35/h6-13,17-18,25,33H,14H2,1-5H3/t17-,18+/m1/s1
• InChIKey: ZJEMEVXNGIIULF-MSOLQXFVSA-N
• XLogP: 4.90
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate (CID 162135220) is [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate is COc1cc[n+]([O-])c(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)c(C)c2)c2ccc(F)c(C)c2)c1O.

What is the InChIKey of [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate?

The InChIKey is ZJEMEVXNGIIULF-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H29F2NO6/c1-15-12-19(6-8-21(15)29)25(20-7-9-22(30)16(2)13-20)18(4)37-28(34)17(3)14-23(32)26-27(33)24(36-5)10-11-31(26)35/h6-13,17-18,25,33H,14H2,1-5H3/t17-,18+/m1/s1.

What are the key properties of [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate?

[(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate has a molecular weight of 513.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(4-fluoro-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 162135220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).