ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate

C12H11BrF2O3 — CID 121003530

IUPACethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(\CBr)Oc1ccc(F)cc1F
InChIInChI=1S/C12H11BrF2O3/c1-2-17-12(16)6-9(7-13)18-11-4-3-8(14)5-10(11)15/h3-6H,2,7H2,1H3/b9-6+
InChIKeyQYGNDSYIPFJXLU-RMKNXTFCSA-N
MW321.12 g/mol
LogP3.19
Rot. Bonds5

About ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate

ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate (PubChem CID 121003530) has the molecular formula C12H11BrF2O3 and a molecular weight of 321.12 g/mol. Its IUPAC name is ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
PubChem CID121003530
Molecular FormulaC12H11BrF2O3
Molecular Weight321.12 g/mol
Exact Mass319.99
IUPAC Nameethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(\CBr)Oc1ccc(F)cc1F
InChIInChI=1S/C12H11BrF2O3/c1-2-17-12(16)6-9(7-13)18-11-4-3-8(14)5-10(11)15/h3-6H,2,7H2,1H3/b9-6+
InChIKeyQYGNDSYIPFJXLU-RMKNXTFCSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66895442
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894821
ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
CID 66895207
ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
ethyl (E)-4-bromo-3-(2-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
(2,4-difluorophenyl) propanoate
CID 18525986
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate (CID 121003530) is ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate is CCOC(=O)/C=C(\CBr)Oc1ccc(F)cc1F.
What is the InChIKey of ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate?
The InChIKey is QYGNDSYIPFJXLU-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11BrF2O3/c1-2-17-12(16)6-9(7-13)18-11-4-3-8(14)5-10(11)15/h3-6H,2,7H2,1H3/b9-6+.
What are the key properties of ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate?
ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate has a molecular weight of 321.12 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate is sourced from PubChem (CID 121003530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).