dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate

C27H23F3O4 — CID 134955446

IUPACdibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C27H23F3O4/c28-27(29,30)17-16-23(22-14-8-3-9-15-22)24(25(31)33-18-20-10-4-1-5-11-20)26(32)34-19-21-12-6-2-7-13-21/h1-17,23-24H,18-19H2/b17-16+/t23-/m0/s1
InChIKeyKINPZFLYNKVXCO-OFYULWLWSA-N
MW468.47 g/mol
LogP5.99
Rot. Bonds9

About dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate

dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (PubChem CID 134955446) has the molecular formula C27H23F3O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
PubChem CID134955446
Molecular FormulaC27H23F3O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Namedibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C27H23F3O4/c28-27(29,30)17-16-23(22-14-8-3-9-15-22)24(25(31)33-18-20-10-4-1-5-11-20)26(32)34-19-21-12-6-2-7-13-21/h1-17,23-24H,18-19H2/b17-16+/t23-/m0/s1
InChIKeyKINPZFLYNKVXCO-OFYULWLWSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.99
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,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The IUPAC name of dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (CID 134955446) is dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@@H](/C=C/C(F)(F)F)c1ccccc1.
What is the InChIKey of dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The InChIKey is KINPZFLYNKVXCO-OFYULWLWSA-N. The full InChI is InChI=1S/C27H23F3O4/c28-27(29,30)17-16-23(22-14-8-3-9-15-22)24(25(31)33-18-20-10-4-1-5-11-20)26(32)34-19-21-12-6-2-7-13-21/h1-17,23-24H,18-19H2/b17-16+/t23-/m0/s1.
What are the key properties of dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate has a molecular weight of 468.47 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 134955446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).