[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate

C28H25N3O5 — CID 136988110

About [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate

[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 136988110) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 136988110
• Molecular Formula: C28H25N3O5
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.18
• IUPAC Name: [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
• SMILES: Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)n1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1
• InChI: InChI=1S/C28H25N3O5/c1-18-5-3-4-6-23(18)24(17-26(30-35)25-15-16-27(32)31(2)29-25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)36-28(33)34/h3-16,24,35H,17H2,1-2H3,(H,33,34)/b30-26+/t24-/m1/s1
• InChIKey: XHRMLTVPFUVYTA-WDTBYNAESA-N
• XLogP: 5.21
• TPSA: 114.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 136988110) is [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate is Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)n1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1.

What is the InChIKey of [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is XHRMLTVPFUVYTA-WDTBYNAESA-N. The full InChI is InChI=1S/C28H25N3O5/c1-18-5-3-4-6-23(18)24(17-26(30-35)25-15-16-27(32)31(2)29-25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)36-28(33)34/h3-16,24,35H,17H2,1-2H3,(H,33,34)/b30-26+/t24-/m1/s1.

What are the key properties of [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?

[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 483.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 136988110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).