ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate

C24H19F4NO2 — CID 176526265

IUPACethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)c(F)cc(F)c1F)c1ccccc1
InChIInChI=1S/C24H19F4NO2/c1-2-31-23(30)24(17-11-7-4-8-12-17,14-13-16-9-5-3-6-10-16)29-22-20(27)18(25)15-19(26)21(22)28/h3-15,29H,2H2,1H3/b14-13+
InChIKeyLMTCHVMTEJHRJO-BUHFOSPRSA-N
MW429.41 g/mol
LogP5.83
Rot. Bonds7

About ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate

ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate (PubChem CID 176526265) has the molecular formula C24H19F4NO2 and a molecular weight of 429.41 g/mol. Its IUPAC name is ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate
PubChem CID176526265
Molecular FormulaC24H19F4NO2
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Nameethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)c(F)cc(F)c1F)c1ccccc1
InChIInChI=1S/C24H19F4NO2/c1-2-31-23(30)24(17-11-7-4-8-12-17,14-13-16-9-5-3-6-10-16)29-22-20(27)18(25)15-19(26)21(22)28/h3-15,29H,2H2,1H3/b14-13+
InChIKeyLMTCHVMTEJHRJO-BUHFOSPRSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
2-Phenylbutanoic acid [2-oxo-2-(2-phenylanilino)ethyl] ester
CID 4014963
[1-(4-Fluoroanilino)-1-oxobutan-2-yl] 2,2-diphenylacetate
CID 118256641
[2-(4-Fluoroanilino)-2-oxoethyl] 2-phenylacetate
CID 2335247
[2-(3,5-Dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2091275
[2-(3-Fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2385792
[2-(4-Fluoroanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 1711230
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 78536017
(1-Anilino-1-oxobutan-2-yl) 2,2-diphenylacetate
CID 118256616
2-Oxo-2-(phenylamino)ethyl (4-fluorophenyl)acetate
CID 2335046
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-fluorophenyl)acetate
CID 2434577

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate?
The IUPAC name of ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate (CID 176526265) is ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate.
What is the SMILES notation for ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate?
The canonical SMILES for ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate is CCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)c(F)cc(F)c1F)c1ccccc1.
What is the InChIKey of ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate?
The InChIKey is LMTCHVMTEJHRJO-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H19F4NO2/c1-2-31-23(30)24(17-11-7-4-8-12-17,14-13-16-9-5-3-6-10-16)29-22-20(27)18(25)15-19(26)21(22)28/h3-15,29H,2H2,1H3/b14-13+.
What are the key properties of ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate?
ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate has a molecular weight of 429.41 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-diphenyl-2-(2,3,5,6-tetrafluoroanilino)but-3-enoate is sourced from PubChem (CID 176526265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).