[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C20H20FNO3 — CID 7767397

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FNO3/c1-14(2)16-6-10-18(11-7-16)22-19(23)13-25-20(24)12-5-15-3-8-17(21)9-4-15/h3-12,14H,13H2,1-2H3,(H,22,23)/b12-5+
InChIKeyAGUTUCVVTUCFFK-LFYBBSHMSA-N
MW341.38 g/mol
LogP4.14
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7767397) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID7767397
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FNO3/c1-14(2)16-6-10-18(11-7-16)22-19(23)13-25-20(24)12-5-15-3-8-17(21)9-4-15/h3-12,14H,13H2,1-2H3,(H,22,23)/b12-5+
InChIKeyAGUTUCVVTUCFFK-LFYBBSHMSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)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-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5011992
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663906
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7767166
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4780132
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3526016

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7767397) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is AGUTUCVVTUCFFK-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-14(2)16-6-10-18(11-7-16)22-19(23)13-25-20(24)12-5-15-3-8-17(21)9-4-15/h3-12,14H,13H2,1-2H3,(H,22,23)/b12-5+.
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 341.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7767397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).