dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate

C22H21F3O4 — CID 171341948

IUPACdibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C/C=C/CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F3O4/c23-22(24,25)14-8-7-13-19(20(26)28-15-17-9-3-1-4-10-17)21(27)29-16-18-11-5-2-6-12-18/h1-12,19H,13-16H2/b8-7+
InChIKeyYEXYCYJAIZILHJ-BQYQJAHWSA-N
MW406.40 g/mol
LogP4.99
Rot. Bonds9

About dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate

dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate (PubChem CID 171341948) has the molecular formula C22H21F3O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate
PubChem CID171341948
Molecular FormulaC22H21F3O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Namedibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C/C=C/CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F3O4/c23-22(24,25)14-8-7-13-19(20(26)28-15-17-9-3-1-4-10-17)21(27)29-16-18-11-5-2-6-12-18/h1-12,19H,13-16H2/b8-7+
InChIKeyYEXYCYJAIZILHJ-BQYQJAHWSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate?
The IUPAC name of dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate (CID 171341948) is dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate is O=C(OCc1ccccc1)C(C/C=C/CC(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate?
The InChIKey is YEXYCYJAIZILHJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21F3O4/c23-22(24,25)14-8-7-13-19(20(26)28-15-17-9-3-1-4-10-17)21(27)29-16-18-11-5-2-6-12-18/h1-12,19H,13-16H2/b8-7+.
What are the key properties of dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate?
dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate has a molecular weight of 406.40 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(E)-5,5,5-trifluoropent-2-enyl]propanedioate is sourced from PubChem (CID 171341948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).