ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate

C12H11BrO3 — CID 11196819

IUPACethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyZLQHJDFXKLKCEE-BQYQJAHWSA-N
MW283.12 g/mol
LogP2.75
Rot. Bonds4

About ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate

ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate (PubChem CID 11196819) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
PubChem CID11196819
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Nameethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyZLQHJDFXKLKCEE-BQYQJAHWSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
CID 152843562
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 155540746
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate (CID 11196819) is ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
The InChIKey is ZLQHJDFXKLKCEE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate has a molecular weight of 283.12 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 11196819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).