diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate

C25H23F3O8 — CID 174759549

IUPACdiethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate
SMILESCCOC(=O)C(C=Cc1ccc(C(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1)C(=O)OCC
InChIInChI=1S/C25H23F3O8/c1-3-33-23(31)20(24(32)34-4-2)14-7-16-5-8-17(9-6-16)21(29)15-35-22(30)18-10-12-19(13-11-18)36-25(26,27)28/h5-14,20H,3-4,15H2,1-2H3
InChIKeySVKGZHXITNXHKU-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.38
Rot. Bonds11

About diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate

diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate (PubChem CID 174759549) has the molecular formula C25H23F3O8 and a molecular weight of 508.45 g/mol. Its IUPAC name is diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate
PubChem CID174759549
Molecular FormulaC25H23F3O8
Molecular Weight508.45 g/mol
Exact Mass508.13
IUPAC Namediethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate
SMILESCCOC(=O)C(C=Cc1ccc(C(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1)C(=O)OCC
InChIInChI=1S/C25H23F3O8/c1-3-33-23(31)20(24(32)34-4-2)14-7-16-5-8-17(9-6-16)21(29)15-35-22(30)18-10-12-19(13-11-18)36-25(26,27)28/h5-14,20H,3-4,15H2,1-2H3
InChIKeySVKGZHXITNXHKU-UHFFFAOYSA-N
XLogP4.38
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
CID 132938050
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate
CID 43836083
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 55314147
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate?
The IUPAC name of diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate (CID 174759549) is diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate is CCOC(=O)C(C=Cc1ccc(C(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate?
The InChIKey is SVKGZHXITNXHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O8/c1-3-33-23(31)20(24(32)34-4-2)14-7-16-5-8-17(9-6-16)21(29)15-35-22(30)18-10-12-19(13-11-18)36-25(26,27)28/h5-14,20H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate?
diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate has a molecular weight of 508.45 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate is sourced from PubChem (CID 174759549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).