[(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate

C46H54F3NO4 — CID 14826273

About [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate

[(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate (PubChem CID 14826273) has the molecular formula C46H54F3NO4 and a molecular weight of 741.94 g/mol. Its IUPAC name is [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate
• PubChem CID: 14826273
• Molecular Formula: C46H54F3NO4
• Molecular Weight: 741.94 g/mol
• Exact Mass: 741.40
• IUPAC Name: [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C46H54F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-42(54-43(51)37-27-18-14-19-28-37)41(50-44(52)46(47,48)49)36-53-45(38-29-20-15-21-30-38,39-31-22-16-23-32-39)40-33-24-17-25-34-40/h14-35,41-42H,2-13,36H2,1H3,(H,50,52)/b35-26+/t41-,42+/m0/s1
• InChIKey: HDORHKDGFNPJHR-CNFGRABVSA-N
• XLogP: 11.53
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.94
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate?

The IUPAC name of [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate (CID 14826273) is [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate.

What is the SMILES notation for [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate?

The canonical SMILES for [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(F)(F)F.

What is the InChIKey of [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate?

The InChIKey is HDORHKDGFNPJHR-CNFGRABVSA-N. The full InChI is InChI=1S/C46H54F3NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-42(54-43(51)37-27-18-14-19-28-37)41(50-44(52)46(47,48)49)36-53-45(38-29-20-15-21-30-38,39-31-22-16-23-32-39)40-33-24-17-25-34-40/h14-35,41-42H,2-13,36H2,1H3,(H,50,52)/b35-26+/t41-,42+/m0/s1.

What are the key properties of [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate?

[(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate has a molecular weight of 741.94 g/mol, XLogP of 11.53, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-1-trityloxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 14826273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).