diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate

C14H15Br2NO4 — CID 50852714

IUPACdiethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1cc(Br)cc(Br)c1)C(=O)OCC
InChIInChI=1S/C14H15Br2NO4/c1-3-20-13(18)8-12(14(19)21-4-2)17-11-6-9(15)5-10(16)7-11/h5-8,17H,3-4H2,1-2H3/b12-8+
InChIKeyWYEXUQTULVFPMC-XYOKQWHBSA-N
MW421.09 g/mol
LogP3.63
Rot. Bonds6

About diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate

diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate (PubChem CID 50852714) has the molecular formula C14H15Br2NO4 and a molecular weight of 421.09 g/mol. Its IUPAC name is diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate
PubChem CID50852714
Molecular FormulaC14H15Br2NO4
Molecular Weight421.09 g/mol
Exact Mass418.94
IUPAC Namediethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1cc(Br)cc(Br)c1)C(=O)OCC
InChIInChI=1S/C14H15Br2NO4/c1-3-20-13(18)8-12(14(19)21-4-2)17-11-6-9(15)5-10(16)7-11/h5-8,17H,3-4H2,1-2H3/b12-8+
InChIKeyWYEXUQTULVFPMC-XYOKQWHBSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate
CID 173454730
diethyl 2-(butylamino)but-2-enedioate
CID 131865538
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
diethyl 2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enedioate
CID 140814382
diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate
CID 91191624
N-(3,5-dibromophenyl)-3-methylbut-2-enamide
CID 164647677
dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
CID 70595910
ethyl 2-(4-bromo-2,6-dichloroanilino)-2-oxoacetate
CID 60893377
ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate
CID 46496937

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate (CID 50852714) is diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate is CCOC(=O)/C=C(/Nc1cc(Br)cc(Br)c1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate?
The InChIKey is WYEXUQTULVFPMC-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H15Br2NO4/c1-3-20-13(18)8-12(14(19)21-4-2)17-11-6-9(15)5-10(16)7-11/h5-8,17H,3-4H2,1-2H3/b12-8+.
What are the key properties of diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate?
diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate has a molecular weight of 421.09 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate is sourced from PubChem (CID 50852714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).