[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C20H18F3NO5 — CID 3555342

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H18F3NO5/c1-27-16-8-6-13(10-17(16)28-2)7-9-19(26)29-12-18(25)24-15-5-3-4-14(11-15)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyFHYBPJRUMPCVCQ-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.92
Rot. Bonds7

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 3555342) has the molecular formula C20H18F3NO5 and a molecular weight of 409.36 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID3555342
Molecular FormulaC20H18F3NO5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C20H18F3NO5/c1-27-16-8-6-13(10-17(16)28-2)7-9-19(26)29-12-18(25)24-15-5-3-4-14(11-15)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyFHYBPJRUMPCVCQ-UHFFFAOYSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823289
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965807
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726788
3-(3-methoxy-4-propoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3477866

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 3555342) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FHYBPJRUMPCVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO5/c1-27-16-8-6-13(10-17(16)28-2)7-9-19(26)29-12-18(25)24-15-5-3-4-14(11-15)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 409.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3555342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).