[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C17H13F2NO3 — CID 2343106

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1c(F)cccc1F
InChIInChI=1S/C17H13F2NO3/c18-13-7-4-8-14(19)17(13)20-15(21)11-23-16(22)10-9-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21)/b10-9+
InChIKeyAZNOJKLUAOAIPS-MDZDMXLPSA-N
MW317.29 g/mol
LogP3.16
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2343106) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2343106
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1c(F)cccc1F
InChIInChI=1S/C17H13F2NO3/c18-13-7-4-8-14(19)17(13)20-15(21)11-23-16(22)10-9-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21)/b10-9+
InChIKeyAZNOJKLUAOAIPS-MDZDMXLPSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.16
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-(2,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2369102
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
CID 6157661
bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6293464
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2343290
[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2407821
2-{2-[(4-fluorophenyl)amino]-2-oxoethoxy}-N-(4-methylphenyl)acetamide
CID 3978883
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347804
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2445406
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213302

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2343106) is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is AZNOJKLUAOAIPS-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13F2NO3/c18-13-7-4-8-14(19)17(13)20-15(21)11-23-16(22)10-9-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21)/b10-9+.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 317.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2343106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).