[2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate

C29H25FN2O5 — CID 90339737

About [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate

[2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90339737) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 90339737
• Molecular Formula: C29H25FN2O5
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.17
• IUPAC Name: [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
• SMILES: Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccccc2OC(=O)O)cc1F
• InChI: InChI=1S/C29H25FN2O5/c1-18-7-3-4-8-21(18)24(16-26(31-36)20-12-14-28(33)32(2)17-20)23-13-11-19(15-25(23)30)22-9-5-6-10-27(22)37-29(34)35/h3-15,17,24,36H,16H2,1-2H3,(H,34,35)/b31-26+
• InChIKey: XAVRPGNRKHSVDT-GKPLWNPISA-N
• XLogP: 5.96
• TPSA: 101.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 90339737) is [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate is Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccccc2OC(=O)O)cc1F.

What is the InChIKey of [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is XAVRPGNRKHSVDT-GKPLWNPISA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-18-7-3-4-8-21(18)24(16-26(31-36)20-12-14-28(33)32(2)17-20)23-13-11-19(15-25(23)30)22-9-5-6-10-27(22)37-29(34)35/h3-15,17,24,36H,16H2,1-2H3,(H,34,35)/b31-26+.

What are the key properties of [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

[2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 500.53 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90339737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).