[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

C20H19ClFNO3 — CID 2599727

IUPAC[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO3/c1-2-11-23-19(24)13-26-20(25)18(15-5-9-17(22)10-6-15)12-14-3-7-16(21)8-4-14/h3-10,12H,2,11,13H2,1H3,(H,23,24)/b18-12+
InChIKeyVAANJTGYTIUASX-LDADJPATSA-N
MW375.83 g/mol
LogP4.09
Rot. Bonds7

About [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 2599727) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
PubChem CID2599727
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO3/c1-2-11-23-19(24)13-26-20(25)18(15-5-9-17(22)10-6-15)12-14-3-7-16(21)8-4-14/h3-10,12H,2,11,13H2,1H3,(H,23,24)/b18-12+
InChIKeyVAANJTGYTIUASX-LDADJPATSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(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-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599764
[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675877
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675858
(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one
CID 135254684
1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665274
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675857
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2100522
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 29407018
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-formylbenzoate
CID 9019738
[2-oxo-2-(propylamino)ethyl] 4-[(4-fluorophenyl)sulfamoyl]benzoate
CID 9329423

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (CID 2599727) is [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is CCCNC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VAANJTGYTIUASX-LDADJPATSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-2-11-23-19(24)13-26-20(25)18(15-5-9-17(22)10-6-15)12-14-3-7-16(21)8-4-14/h3-10,12H,2,11,13H2,1H3,(H,23,24)/b18-12+.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 375.83 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).