diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate

C23H27F3O6 — CID 102474500

IUPACdiethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/COC(C)=O)(C/C=C/c1cccc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C23H27F3O6/c1-4-30-20(28)22(21(29)31-5-2,13-6-7-15-32-17(3)27)14-9-11-18-10-8-12-19(16-18)23(24,25)26/h6-12,16H,4-5,13-15H2,1-3H3/b7-6+,11-9+
InChIKeyHETMHRRMSDLFAV-RXUIJTJXSA-N
MW456.46 g/mol
LogP4.73
Rot. Bonds11

About diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate

diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate (PubChem CID 102474500) has the molecular formula C23H27F3O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
PubChem CID102474500
Molecular FormulaC23H27F3O6
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/COC(C)=O)(C/C=C/c1cccc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C23H27F3O6/c1-4-30-20(28)22(21(29)31-5-2,13-6-7-15-32-17(3)27)14-9-11-18-10-8-12-19(16-18)23(24,25)26/h6-12,16H,4-5,13-15H2,1-3H3/b7-6+,11-9+
InChIKeyHETMHRRMSDLFAV-RXUIJTJXSA-N
XLogP4.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 24881492
diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11315053
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
CID 91411558
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(2-iodo-5-methoxyphenyl)methyl]propanedioate
CID 59747108

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate (CID 102474500) is diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/COC(C)=O)(C/C=C/c1cccc(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The InChIKey is HETMHRRMSDLFAV-RXUIJTJXSA-N. The full InChI is InChI=1S/C23H27F3O6/c1-4-30-20(28)22(21(29)31-5-2,13-6-7-15-32-17(3)27)14-9-11-18-10-8-12-19(16-18)23(24,25)26/h6-12,16H,4-5,13-15H2,1-3H3/b7-6+,11-9+.
What are the key properties of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate has a molecular weight of 456.46 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 102474500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).