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

C20H23F3O4 — CID 134955443

IUPACdiethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H23F3O4/c1-4-13-19(17(24)26-5-2,18(25)27-6-3)16(12-14-20(21,22)23)15-10-8-7-9-11-15/h4,7-12,14,16H,1,5-6,13H2,2-3H3/b14-12+/t16-/m0/s1
InChIKeyHUNFREUUNJRTTI-GRNBYLDVSA-N
MW384.39 g/mol
LogP4.58
Rot. Bonds9

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

diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (PubChem CID 134955443) has the molecular formula C20H23F3O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
PubChem CID134955443
Molecular FormulaC20H23F3O4
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Namediethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H23F3O4/c1-4-13-19(17(24)26-5-2,18(25)27-6-3)16(12-14-20(21,22)23)15-10-8-7-9-11-15/h4,7-12,14,16H,1,5-6,13H2,2-3H3/b14-12+/t16-/m0/s1
InChIKeyHUNFREUUNJRTTI-GRNBYLDVSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.58
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-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (CID 134955443) is diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)[C@@H](/C=C/C(F)(F)F)c1ccccc1.
What is the InChIKey of diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The InChIKey is HUNFREUUNJRTTI-GRNBYLDVSA-N. The full InChI is InChI=1S/C20H23F3O4/c1-4-13-19(17(24)26-5-2,18(25)27-6-3)16(12-14-20(21,22)23)15-10-8-7-9-11-15/h4,7-12,14,16H,1,5-6,13H2,2-3H3/b14-12+/t16-/m0/s1.
What are the key properties of diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate has a molecular weight of 384.39 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 134955443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).