[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate

C36H47Cl2F2N2O11P — CID 166666316

About [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate (PubChem CID 166666316) has the molecular formula C36H47Cl2F2N2O11P and a molecular weight of 823.65 g/mol. Its IUPAC name is [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate.

Molecular Properties

• Compound Name: [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate
• PubChem CID: 166666316
• Molecular Formula: C36H47Cl2F2N2O11P
• Molecular Weight: 823.65 g/mol
• Exact Mass: 822.23
• IUPAC Name: [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate
• SMILES: CC(C)(C)OP(=O)(OCCCOC(=O)O[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2)OC(C)(C)C
• InChI: InChI=1S/C36H47Cl2F2N2O11P/c1-33(2,3)52-54(46,53-34(4,5)6)50-17-7-16-47-32(45)51-29-20-35(41-30(43)21-48-23-8-10-25(37)27(39)18-23)12-14-36(29,15-13-35)42-31(44)22-49-24-9-11-26(38)28(40)19-24/h8-11,18-19,29H,7,12-17,20-22H2,1-6H3,(H,41,43)(H,42,44)/t29-,35?,36?/m0/s1
• InChIKey: SZEMNYZQYDVQKZ-KUDCLWHVSA-N
• XLogP: 8.08
• TPSA: 156.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.65
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate?

The IUPAC name of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate (CID 166666316) is [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate.

What is the SMILES notation for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate?

The canonical SMILES for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate is CC(C)(C)OP(=O)(OCCCOC(=O)O[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(Cl)c(F)c1)CC2)OC(C)(C)C.

What is the InChIKey of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate?

The InChIKey is SZEMNYZQYDVQKZ-KUDCLWHVSA-N. The full InChI is InChI=1S/C36H47Cl2F2N2O11P/c1-33(2,3)52-54(46,53-34(4,5)6)50-17-7-16-47-32(45)51-29-20-35(41-30(43)21-48-23-8-10-25(37)27(39)18-23)12-14-36(29,15-13-35)42-31(44)22-49-24-9-11-26(38)28(40)19-24/h8-11,18-19,29H,7,12-17,20-22H2,1-6H3,(H,41,43)(H,42,44)/t29-,35?,36?/m0/s1.

What are the key properties of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate?

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate has a molecular weight of 823.65 g/mol, XLogP of 8.08, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]propyl carbonate is sourced from PubChem (CID 166666316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).