ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate

C13H12BrFO3 — CID 44605453

IUPACethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C)=C(/F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrFO3/c1-3-18-13(17)8(2)11(15)12(16)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3/b11-8+
InChIKeyMVHIAFPRTNODKO-DHZHZOJOSA-N
MW315.14 g/mol
LogP3.44
Rot. Bonds4

About ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate

ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate (PubChem CID 44605453) has the molecular formula C13H12BrFO3 and a molecular weight of 315.14 g/mol. Its IUPAC name is ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
PubChem CID44605453
Molecular FormulaC13H12BrFO3
Molecular Weight315.14 g/mol
Exact Mass314.00
IUPAC Nameethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C)=C(/F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrFO3/c1-3-18-13(17)8(2)11(15)12(16)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3/b11-8+
InChIKeyMVHIAFPRTNODKO-DHZHZOJOSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
CID 143834753
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
CID 176538753
ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate
CID 146646679
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate (CID 44605453) is ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate is CCOC(=O)/C(C)=C(/F)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate?
The InChIKey is MVHIAFPRTNODKO-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H12BrFO3/c1-3-18-13(17)8(2)11(15)12(16)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate?
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate has a molecular weight of 315.14 g/mol, XLogP of 3.44, 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)-3-fluoro-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 44605453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).