[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C18H14BrF2NO3 — CID 7881494

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2c(F)cccc2F)c(Br)c1
InChIInChI=1S/C18H14BrF2NO3/c1-11-5-6-12(13(19)9-11)7-8-17(24)25-10-16(23)22-18-14(20)3-2-4-15(18)21/h2-9H,10H2,1H3,(H,22,23)/b8-7+
InChIKeyNNIZVQHNVPZIFD-BQYQJAHWSA-N
MW410.21 g/mol
LogP4.23
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 7881494) has the molecular formula C18H14BrF2NO3 and a molecular weight of 410.21 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID7881494
Molecular FormulaC18H14BrF2NO3
Molecular Weight410.21 g/mol
Exact Mass409.01
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2c(F)cccc2F)c(Br)c1
InChIInChI=1S/C18H14BrF2NO3/c1-11-5-6-12(13(19)9-11)7-8-17(24)25-10-16(23)22-18-14(20)3-2-4-15(18)21/h2-9H,10H2,1H3,(H,22,23)/b8-7+
InChIKeyNNIZVQHNVPZIFD-BQYQJAHWSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7835237
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881486
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712589
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881313
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 7881494) is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)Nc2c(F)cccc2F)c(Br)c1.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is NNIZVQHNVPZIFD-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14BrF2NO3/c1-11-5-6-12(13(19)9-11)7-8-17(24)25-10-16(23)22-18-14(20)3-2-4-15(18)21/h2-9H,10H2,1H3,(H,22,23)/b8-7+.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 410.21 g/mol, XLogP of 4.23, 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-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7881494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).