methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate

C13H15FN2O3 — CID 16648095

IUPACmethyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate
SMILESCCNC(=O)/C(=C/C(=O)OC)Nc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3/c1-3-15-13(18)11(8-12(17)19-2)16-10-6-4-9(14)5-7-10/h4-8,16H,3H2,1-2H3,(H,15,18)/b11-8-
InChIKeyVKTROHZNWUUXGZ-FLIBITNWSA-N
MW266.27 g/mol
LogP1.43
Rot. Bonds5

About methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate

methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate (PubChem CID 16648095) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate
PubChem CID16648095
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namemethyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate
SMILESCCNC(=O)/C(=C/C(=O)OC)Nc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3/c1-3-15-13(18)11(8-12(17)19-2)16-10-6-4-9(14)5-7-10/h4-8,16H,3H2,1-2H3,(H,15,18)/b11-8-
InChIKeyVKTROHZNWUUXGZ-FLIBITNWSA-N
XLogP1.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate
CID 16648188
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate
CID 16648205
4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
CID 16648127
methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 42537291
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 121001695
methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 131865724
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate (CID 16648095) is methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate is CCNC(=O)/C(=C/C(=O)OC)Nc1ccc(F)cc1.
What is the InChIKey of methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate?
The InChIKey is VKTROHZNWUUXGZ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-3-15-13(18)11(8-12(17)19-2)16-10-6-4-9(14)5-7-10/h4-8,16H,3H2,1-2H3,(H,15,18)/b11-8-.
What are the key properties of methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate?
methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate has a molecular weight of 266.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(ethylamino)-3-(4-fluoroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 16648095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).