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

C30H33F2NO8 — CID 158508229

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

[(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate (PubChem CID 158508229) has the molecular formula C30H33F2NO8 and a molecular weight of 573.59 g/mol. Its IUPAC name is [(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)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(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate
• PubChem CID: 158508229
• Molecular Formula: C30H33F2NO8
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.22
• IUPAC Name: [(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate
• SMILES: CCOc1cc(F)ccc1C(c1ccc(F)cc1OCC)[C@H](C)OC(=O)[C@H](C)CC(=O)c1c(O)c(OC)cc[n+]1[O-]
• InChI: InChI=1S/C30H33F2NO8/c1-6-39-25-15-19(31)8-10-21(25)27(22-11-9-20(32)16-26(22)40-7-2)18(4)41-30(36)17(3)14-23(34)28-29(35)24(38-5)12-13-33(28)37/h8-13,15-18,27,35H,6-7,14H2,1-5H3/t17-,18+/m1/s1
• InChIKey: HKSMNWFVPQUJFI-MSOLQXFVSA-N
• XLogP: 5.08
• TPSA: 118.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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(2-ethoxy-4-fluorophenyl)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(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate (CID 158508229) is [(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)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(2-ethoxy-4-fluorophenyl)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(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate is CCOc1cc(F)ccc1C(c1ccc(F)cc1OCC)[C@H](C)OC(=O)[C@H](C)CC(=O)c1c(O)c(OC)cc[n+]1[O-].

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

The InChIKey is HKSMNWFVPQUJFI-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H33F2NO8/c1-6-39-25-15-19(31)8-10-21(25)27(22-11-9-20(32)16-26(22)40-7-2)18(4)41-30(36)17(3)14-23(34)28-29(35)24(38-5)12-13-33(28)37/h8-13,15-18,27,35H,6-7,14H2,1-5H3/t17-,18+/m1/s1.

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

[(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate has a molecular weight of 573.59 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158508229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).