ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate

C23H23F3O4 — CID 102511416

IUPACethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate
SMILESCCOC(=O)/C=C/C(CCC(=O)c1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3O4/c1-3-30-22(28)15-9-17(16-4-10-19(11-5-16)23(24,25)26)8-14-21(27)18-6-12-20(29-2)13-7-18/h4-7,9-13,15,17H,3,8,14H2,1-2H3/b15-9+
InChIKeyGWGCJJCWQLNGCL-OQLLNIDSSA-N
MW420.43 g/mol
LogP5.58
Rot. Bonds9

About ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate

ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate (PubChem CID 102511416) has the molecular formula C23H23F3O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate
PubChem CID102511416
Molecular FormulaC23H23F3O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Nameethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate
SMILESCCOC(=O)/C=C/C(CCC(=O)c1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3O4/c1-3-30-22(28)15-9-17(16-4-10-19(11-5-16)23(24,25)26)8-14-21(27)18-6-12-20(29-2)13-7-18/h4-7,9-13,15,17H,3,8,14H2,1-2H3/b15-9+
InChIKeyGWGCJJCWQLNGCL-OQLLNIDSSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Avobenzone
CID 51040
4'-Methoxychalcone
CID 641818
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
Methoxyphenone
CID 38839
4-Methoxybenzophenone
CID 69146
p-Anisic anhydride
CID 69928
4,4'-Dimethoxychalcone
CID 5377817
1,3-Bis(4-methoxyphenyl)-1,3-propanedione
CID 87596
1-[4-(Benzyloxy)phenyl]ethan-1-one
CID 245226
1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 2737276
4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate?
The IUPAC name of ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate (CID 102511416) is ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate.
What is the SMILES notation for ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate?
The canonical SMILES for ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate is CCOC(=O)/C=C/C(CCC(=O)c1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate?
The InChIKey is GWGCJJCWQLNGCL-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H23F3O4/c1-3-30-22(28)15-9-17(16-4-10-19(11-5-16)23(24,25)26)8-14-21(27)18-6-12-20(29-2)13-7-18/h4-7,9-13,15,17H,3,8,14H2,1-2H3/b15-9+.
What are the key properties of ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate?
ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate has a molecular weight of 420.43 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate is sourced from PubChem (CID 102511416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).