[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C21H18F3NO4 — CID 9457612

IUPAC[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3NO4/c1-14(26)25-12-16-2-7-17(8-3-16)19(27)13-29-20(28)11-6-15-4-9-18(10-5-15)21(22,23)24/h2-11H,12-13H2,1H3,(H,25,26)/b11-6+
InChIKeyBHFYHLLEZNPQLS-IZZDOVSWSA-N
MW405.37 g/mol
LogP3.78
Rot. Bonds7

About [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 9457612) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID9457612
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3NO4/c1-14(26)25-12-16-2-7-17(8-3-16)19(27)13-29-20(28)11-6-15-4-9-18(10-5-15)21(22,23)24/h2-11H,12-13H2,1H3,(H,25,26)/b11-6+
InChIKeyBHFYHLLEZNPQLS-IZZDOVSWSA-N
XLogP3.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 9485000
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517839
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
CID 163207808
2-acetamido-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 60559844
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 2486859
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935200

Frequently Asked Questions

What is the IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 9457612) is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BHFYHLLEZNPQLS-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-14(26)25-12-16-2-7-17(8-3-16)19(27)13-29-20(28)11-6-15-4-9-18(10-5-15)21(22,23)24/h2-11H,12-13H2,1H3,(H,25,26)/b11-6+.
What are the key properties of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 405.37 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 9457612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).