ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate

C12H11BrCl2O3 — CID 66894821

IUPACethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(\CBr)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H11BrCl2O3/c1-2-17-12(16)6-9(7-13)18-11-5-8(14)3-4-10(11)15/h3-6H,2,7H2,1H3/b9-6+
InChIKeyITMSICSBVCCEIJ-RMKNXTFCSA-N
MW354.03 g/mol
LogP4.21
Rot. Bonds5

About ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate

ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate (PubChem CID 66894821) has the molecular formula C12H11BrCl2O3 and a molecular weight of 354.03 g/mol. Its IUPAC name is ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
PubChem CID66894821
Molecular FormulaC12H11BrCl2O3
Molecular Weight354.03 g/mol
Exact Mass351.93
IUPAC Nameethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(\CBr)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H11BrCl2O3/c1-2-17-12(16)6-9(7-13)18-11-5-8(14)3-4-10(11)15/h3-6H,2,7H2,1H3/b9-6+
InChIKeyITMSICSBVCCEIJ-RMKNXTFCSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.03
LogP ≤ 54.21
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 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
CID 121003530
ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
ethyl (E)-4-bromo-3-(2-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66895442
ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate
CID 141377134
ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
CID 66895207
ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate
CID 142586511
(2,5-dichlorophenyl) 2-ethylbutanoate
CID 91695920
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate (CID 66894821) is ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate is CCOC(=O)/C=C(\CBr)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate?
The InChIKey is ITMSICSBVCCEIJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11BrCl2O3/c1-2-17-12(16)6-9(7-13)18-11-5-8(14)3-4-10(11)15/h3-6H,2,7H2,1H3/b9-6+.
What are the key properties of ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate?
ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate has a molecular weight of 354.03 g/mol, XLogP of 4.21, 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-(2,5-dichlorophenoxy)but-2-enoate is sourced from PubChem (CID 66894821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).