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

C29H25FN2O5 — CID 90339656

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

[4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90339656) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 90339656
• Molecular Formula: C29H25FN2O5
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.17
• IUPAC Name: [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
• SMILES: Cc1ccc(C(C/C(=N\O)c2ccc(=O)n(C)c2)c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c(F)c1
• InChI: InChI=1S/C29H25FN2O5/c1-18-3-13-24(26(30)15-18)25(16-27(31-36)22-10-14-28(33)32(2)17-22)21-6-4-19(5-7-21)20-8-11-23(12-9-20)37-29(34)35/h3-15,17,25,36H,16H2,1-2H3,(H,34,35)/b31-27+
• InChIKey: XXJKIWICHNSZMY-TVKQRKNISA-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 [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 90339656) is [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.

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

The canonical SMILES for [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is Cc1ccc(C(C/C(=N\O)c2ccc(=O)n(C)c2)c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c(F)c1.

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

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

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

[4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)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 [4-[4-[(3E)-1-(2-fluoro-4-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90339656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).