1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C26H30FN2O4P — CID 134257817

About 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 134257817) has the molecular formula C26H30FN2O4P and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

• Compound Name: 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
• PubChem CID: 134257817
• Molecular Formula: C26H30FN2O4P
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.19
• IUPAC Name: 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
• SMILES: COP(=O)(OC)c1ccc(C2CCC(C(O)CC3c4c(F)cccc4-c4cncn43)CC2)cc1
• InChI: InChI=1S/C26H30FN2O4P/c1-32-34(31,33-2)20-12-10-18(11-13-20)17-6-8-19(9-7-17)25(30)14-23-26-21(4-3-5-22(26)27)24-15-28-16-29(23)24/h3-5,10-13,15-17,19,23,25,30H,6-9,14H2,1-2H3
• InChIKey: YWADQMPIIWWIOF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The IUPAC name of 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 134257817) is 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

What is the SMILES notation for 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The canonical SMILES for 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is COP(=O)(OC)c1ccc(C2CCC(C(O)CC3c4c(F)cccc4-c4cncn43)CC2)cc1.

What is the InChIKey of 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The InChIKey is YWADQMPIIWWIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN2O4P/c1-32-34(31,33-2)20-12-10-18(11-13-20)17-6-8-19(9-7-17)25(30)14-23-26-21(4-3-5-22(26)27)24-15-28-16-29(23)24/h3-5,10-13,15-17,19,23,25,30H,6-9,14H2,1-2H3.

What are the key properties of 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 484.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 134257817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).