[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate

C18H14F3NO3 — CID 71953472

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)14-7-9-15(10-8-14)22-16(23)12-25-17(24)11-6-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23)
InChIKeyXDQOFRVTMMWSPH-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.90
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate (PubChem CID 71953472) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
PubChem CID71953472
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)14-7-9-15(10-8-14)22-16(23)12-25-17(24)11-6-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23)
InChIKeyXDQOFRVTMMWSPH-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate
CID 55739909
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223777
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4232932
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355478
[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 9010901

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate (CID 71953472) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate is O=C(COC(=O)C=Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate?
The InChIKey is XDQOFRVTMMWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c19-18(20,21)14-7-9-15(10-8-14)22-16(23)12-25-17(24)11-6-13-4-2-1-3-5-13/h1-11H,12H2,(H,22,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate has a molecular weight of 349.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 71953472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).