ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate

C15H16Br2FNO4 — CID 123526182

IUPACethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate
SMILESCCOC(=O)C=CCN(C(C)=O)c1c(F)cc(Br)c(OC)c1Br
InChIInChI=1S/C15H16Br2FNO4/c1-4-23-12(21)6-5-7-19(9(2)20)14-11(18)8-10(16)15(22-3)13(14)17/h5-6,8H,4,7H2,1-3H3
InChIKeyVEIZUQFSGQHJGV-UHFFFAOYSA-N
MW453.10 g/mol
LogP3.83
Rot. Bonds6

About ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate

ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate (PubChem CID 123526182) has the molecular formula C15H16Br2FNO4 and a molecular weight of 453.10 g/mol. Its IUPAC name is ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate
PubChem CID123526182
Molecular FormulaC15H16Br2FNO4
Molecular Weight453.10 g/mol
Exact Mass450.94
IUPAC Nameethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate
SMILESCCOC(=O)C=CCN(C(C)=O)c1c(F)cc(Br)c(OC)c1Br
InChIInChI=1S/C15H16Br2FNO4/c1-4-23-12(21)6-5-7-19(9(2)20)14-11(18)8-10(16)15(22-3)13(14)17/h5-6,8H,4,7H2,1-3H3
InChIKeyVEIZUQFSGQHJGV-UHFFFAOYSA-N
XLogP3.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.10
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dibromo-6-fluoro-3-methoxyphenyl)acetamide
CID 86654326
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
CID 59854860
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
CID 80549177
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
CID 80549353
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
CID 80549788

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate?
The IUPAC name of ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate (CID 123526182) is ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate?
The canonical SMILES for ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate is CCOC(=O)C=CCN(C(C)=O)c1c(F)cc(Br)c(OC)c1Br.
What is the InChIKey of ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate?
The InChIKey is VEIZUQFSGQHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2FNO4/c1-4-23-12(21)6-5-7-19(9(2)20)14-11(18)8-10(16)15(22-3)13(14)17/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate?
ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate has a molecular weight of 453.10 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-acetyl-2,4-dibromo-6-fluoro-3-methoxyanilino)but-2-enoate is sourced from PubChem (CID 123526182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).