ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate

C13H14BrFO3 — CID 66895442

IUPACethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1cccc(C)c1F
InChIInChI=1S/C13H14BrFO3/c1-3-17-12(16)7-10(8-14)18-11-6-4-5-9(2)13(11)15/h4-7H,3,8H2,1-2H3/b10-7-
InChIKeyBEHWGOICVRJETG-YFHOEESVSA-N
MW317.15 g/mol
LogP3.35
Rot. Bonds5

About ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate

ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate (PubChem CID 66895442) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
PubChem CID66895442
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Nameethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1cccc(C)c1F
InChIInChI=1S/C13H14BrFO3/c1-3-17-12(16)7-10(8-14)18-11-6-4-5-9(2)13(11)15/h4-7H,3,8H2,1-2H3/b10-7-
InChIKeyBEHWGOICVRJETG-YFHOEESVSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.35
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-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
CID 121003530
ethyl (E)-4-bromo-3-(2-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
CID 66895207
ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894821
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
CID 66894425
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate (CID 66895442) is ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate is CCOC(=O)/C=C(/CBr)Oc1cccc(C)c1F.
What is the InChIKey of ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate?
The InChIKey is BEHWGOICVRJETG-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-3-17-12(16)7-10(8-14)18-11-6-4-5-9(2)13(11)15/h4-7H,3,8H2,1-2H3/b10-7-.
What are the key properties of ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate?
ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate has a molecular weight of 317.15 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate is sourced from PubChem (CID 66895442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).