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

C29H24F2N2O5 — CID 90339502

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

[2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90339502) has the molecular formula C29H24F2N2O5 and a molecular weight of 518.52 g/mol. Its IUPAC name is [2-fluoro-4-[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-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 90339502
• Molecular Formula: C29H24F2N2O5
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.17
• IUPAC Name: [2-fluoro-4-[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(-c2ccc(OC(=O)O)c(F)c2)cc1F
• InChI: InChI=1S/C29H24F2N2O5/c1-17-5-3-4-6-21(17)23(15-26(32-37)20-9-12-28(34)33(2)16-20)22-10-7-18(13-24(22)30)19-8-11-27(25(31)14-19)38-29(35)36/h3-14,16,23,37H,15H2,1-2H3,(H,35,36)/b32-26+
• InChIKey: GYXQJPUNGSJZTH-HMZBKAONSA-N
• XLogP: 6.10
• TPSA: 101.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	6.10
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-fluoro-4-[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-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 90339502) is [2-fluoro-4-[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-fluoro-4-[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-fluoro-4-[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(-c2ccc(OC(=O)O)c(F)c2)cc1F.

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

The InChIKey is GYXQJPUNGSJZTH-HMZBKAONSA-N. The full InChI is InChI=1S/C29H24F2N2O5/c1-17-5-3-4-6-21(17)23(15-26(32-37)20-9-12-28(34)33(2)16-20)22-10-7-18(13-24(22)30)19-8-11-27(25(31)14-19)38-29(35)36/h3-14,16,23,37H,15H2,1-2H3,(H,35,36)/b32-26+.

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

[2-fluoro-4-[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 518.52 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[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 90339502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).