ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate

C21H18F6O3 — CID 86624036

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
SMILESCCOC(=O)C=C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H18F6O3/c1-2-30-19(28)10-16(15-6-4-3-5-7-15)13-29-12-14-8-17(20(22,23)24)11-18(9-14)21(25,26)27/h3-11H,2,12-13H2,1H3
InChIKeyMUWBOXUFOFBJIL-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.89
Rot. Bonds7

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate (PubChem CID 86624036) has the molecular formula C21H18F6O3 and a molecular weight of 432.36 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
PubChem CID86624036
Molecular FormulaC21H18F6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
SMILESCCOC(=O)C=C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H18F6O3/c1-2-30-19(28)10-16(15-6-4-3-5-7-15)13-29-12-14-8-17(20(22,23)24)11-18(9-14)21(25,26)27/h3-11H,2,12-13H2,1H3
InChIKeyMUWBOXUFOFBJIL-UHFFFAOYSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 10502839
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanone
CID 53254076
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-chlorophenyl)ethanone
CID 22960642
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146008767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate (CID 86624036) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate is CCOC(=O)C=C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate?
The InChIKey is MUWBOXUFOFBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O3/c1-2-30-19(28)10-16(15-6-4-3-5-7-15)13-29-12-14-8-17(20(22,23)24)11-18(9-14)21(25,26)27/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate has a molecular weight of 432.36 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate is sourced from PubChem (CID 86624036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).