[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C21H20ClFN2O4 — CID 7835235

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20ClFN2O4/c22-18-13-15(1-7-19(18)23)2-8-21(27)29-14-20(26)24-16-3-5-17(6-4-16)25-9-11-28-12-10-25/h1-8,13H,9-12,14H2,(H,24,26)/b8-2+
InChIKeyZQIJAJGQPSKZEN-KRXBUXKQSA-N
MW418.85 g/mol
LogP3.51
Rot. Bonds6

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7835235) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7835235
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20ClFN2O4/c22-18-13-15(1-7-19(18)23)2-8-21(27)29-14-20(26)24-16-3-5-17(6-4-16)25-9-11-28-12-10-25/h1-8,13H,9-12,14H2,(H,24,26)/b8-2+
InChIKeyZQIJAJGQPSKZEN-KRXBUXKQSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-[4-(4-morpholinyl)phenyl]acrylamide
CID 2263829
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 5869176
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2413590
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
CID 6157661
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6219124
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2343290
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(2-Fluoroanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8895933
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 6213243
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 24816815
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 24981318
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2445696

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7835235) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is ZQIJAJGQPSKZEN-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-18-13-15(1-7-19(18)23)2-8-21(27)29-14-20(26)24-16-3-5-17(6-4-16)25-9-11-28-12-10-25/h1-8,13H,9-12,14H2,(H,24,26)/b8-2+.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 418.85 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7835235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).