[(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate

C25H36F3N3O3 — CID 15344088

IUPAC[(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C25H36F3N3O3/c26-25(27,28)19-15-10-8-6-4-2-1-3-5-7-9-14-18-23(22(20-32)30-31-29)34-24(33)21-16-12-11-13-17-21/h11-14,16-18,22-23,32H,1-10,15,19-20H2/b18-14+/t22-,23+/m0/s1
InChIKeyWOSMYMBZIIMSTI-VNFFVMOQSA-N
MW483.58 g/mol
LogP7.68
Rot. Bonds18

About [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate

[(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate (PubChem CID 15344088) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate
PubChem CID15344088
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name[(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C25H36F3N3O3/c26-25(27,28)19-15-10-8-6-4-2-1-3-5-7-9-14-18-23(22(20-32)30-31-29)34-24(33)21-16-12-11-13-17-21/h11-14,16-18,22-23,32H,1-10,15,19-20H2/b18-14+/t22-,23+/m0/s1
InChIKeyWOSMYMBZIIMSTI-VNFFVMOQSA-N
XLogP7.68
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
The IUPAC name of [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate (CID 15344088) is [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
The canonical SMILES for [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate is [N-]=[N+]=N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
The InChIKey is WOSMYMBZIIMSTI-VNFFVMOQSA-N. The full InChI is InChI=1S/C25H36F3N3O3/c26-25(27,28)19-15-10-8-6-4-2-1-3-5-7-9-14-18-23(22(20-32)30-31-29)34-24(33)21-16-12-11-13-17-21/h11-14,16-18,22-23,32H,1-10,15,19-20H2/b18-14+/t22-,23+/m0/s1.
What are the key properties of [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
[(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate has a molecular weight of 483.58 g/mol, XLogP of 7.68, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-azido-18,18,18-trifluoro-1-hydroxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 15344088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).