diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate

C24H25F3O4 — CID 134955444

IUPACdiethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H25F3O4/c1-3-30-21(28)23(22(29)31-4-2,17-18-11-7-5-8-12-18)20(15-16-24(25,26)27)19-13-9-6-10-14-19/h5-16,20H,3-4,17H2,1-2H3/b16-15+/t20-/m0/s1
InChIKeyKTHXNVRTGXYAPR-APHAIJBRSA-N
MW434.45 g/mol
LogP5.24
Rot. Bonds9

About diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate

diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (PubChem CID 134955444) has the molecular formula C24H25F3O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
PubChem CID134955444
Molecular FormulaC24H25F3O4
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Namediethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H25F3O4/c1-3-30-21(28)23(22(29)31-4-2,17-18-11-7-5-8-12-18)20(15-16-24(25,26)27)19-13-9-6-10-14-19/h5-16,20H,3-4,17H2,1-2H3/b16-15+/t20-/m0/s1
InChIKeyKTHXNVRTGXYAPR-APHAIJBRSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.24
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 diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (CID 134955444) is diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is CCOC(=O)C(Cc1ccccc1)(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccccc1.
What is the InChIKey of diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The InChIKey is KTHXNVRTGXYAPR-APHAIJBRSA-N. The full InChI is InChI=1S/C24H25F3O4/c1-3-30-21(28)23(22(29)31-4-2,17-18-11-7-5-8-12-18)20(15-16-24(25,26)27)19-13-9-6-10-14-19/h5-16,20H,3-4,17H2,1-2H3/b16-15+/t20-/m0/s1.
What are the key properties of diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate has a molecular weight of 434.45 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 134955444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).