[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C21H20F3NO3 — CID 2347804

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H20F3NO3/c1-13-9-14(2)20(15(3)10-13)25-18(26)12-28-19(27)8-7-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,26)/b8-7+
InChIKeyRUHVLFZZZRVTMQ-BQYQJAHWSA-N
MW391.39 g/mol
LogP4.83
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2347804) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2347804
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H20F3NO3/c1-13-9-14(2)20(15(3)10-13)25-18(26)12-28-19(27)8-7-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,26)/b8-7+
InChIKeyRUHVLFZZZRVTMQ-BQYQJAHWSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2347804) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is RUHVLFZZZRVTMQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-13-9-14(2)20(15(3)10-13)25-18(26)12-28-19(27)8-7-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,26)/b8-7+.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 391.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2347804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).