[(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate

C25H34F5N3O3 — CID 15344090

IUPAC[(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCC(F)(F)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C25H34F5N3O3/c26-24(27,25(28,29)30)18-14-9-7-5-3-1-2-4-6-8-13-17-22(21(19-34)32-33-31)36-23(35)20-15-11-10-12-16-20/h10-13,15-17,21-22,34H,1-9,14,18-19H2/b17-13+/t21-,22+/m0/s1
InChIKeyIEAQGNRKODRIHD-NECQWFDASA-N
MW519.56 g/mol
LogP7.93
Rot. Bonds18

About [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate

[(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate (PubChem CID 15344090) has the molecular formula C25H34F5N3O3 and a molecular weight of 519.56 g/mol. Its IUPAC name is [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate
PubChem CID15344090
Molecular FormulaC25H34F5N3O3
Molecular Weight519.56 g/mol
Exact Mass519.25
IUPAC Name[(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCC(F)(F)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C25H34F5N3O3/c26-24(27,25(28,29)30)18-14-9-7-5-3-1-2-4-6-8-13-17-22(21(19-34)32-33-31)36-23(35)20-15-11-10-12-16-20/h10-13,15-17,21-22,34H,1-9,14,18-19H2/b17-13+/t21-,22+/m0/s1
InChIKeyIEAQGNRKODRIHD-NECQWFDASA-N
XLogP7.93
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 57.93
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-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
The IUPAC name of [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate (CID 15344090) is [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
The canonical SMILES for [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate is [N-]=[N+]=N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCC(F)(F)C(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
The InChIKey is IEAQGNRKODRIHD-NECQWFDASA-N. The full InChI is InChI=1S/C25H34F5N3O3/c26-24(27,25(28,29)30)18-14-9-7-5-3-1-2-4-6-8-13-17-22(21(19-34)32-33-31)36-23(35)20-15-11-10-12-16-20/h10-13,15-17,21-22,34H,1-9,14,18-19H2/b17-13+/t21-,22+/m0/s1.
What are the key properties of [(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate?
[(E,2S,3R)-2-azido-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate has a molecular weight of 519.56 g/mol, XLogP of 7.93, 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-17,17,18,18,18-pentafluoro-1-hydroxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 15344090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).