[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C23H23F3O3 — CID 7355525

IUPAC[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H23F3O3/c1-15(21(28)17-8-12-18(13-9-17)22(2,3)4)29-20(27)14-7-16-5-10-19(11-6-16)23(24,25)26/h5-15H,1-4H3/b14-7+/t15-/m1/s1
InChIKeyPBGMIEVXJDCADZ-KEQVLUGWSA-N
MW404.43 g/mol
LogP5.83
Rot. Bonds5

About [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355525) has the molecular formula C23H23F3O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355525
Molecular FormulaC23H23F3O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H23F3O3/c1-15(21(28)17-8-12-18(13-9-17)22(2,3)4)29-20(27)14-7-16-5-10-19(11-6-16)23(24,25)26/h5-15H,1-4H3/b14-7+/t15-/m1/s1
InChIKeyPBGMIEVXJDCADZ-KEQVLUGWSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.83
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

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874227
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550215
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875194
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355525) is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is PBGMIEVXJDCADZ-KEQVLUGWSA-N. The full InChI is InChI=1S/C23H23F3O3/c1-15(21(28)17-8-12-18(13-9-17)22(2,3)4)29-20(27)14-7-16-5-10-19(11-6-16)23(24,25)26/h5-15H,1-4H3/b14-7+/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 404.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).