ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate

C14H17BrO3 — CID 66895042

IUPACethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1cccc(C)c1C
InChIInChI=1S/C14H17BrO3/c1-4-17-14(16)8-12(9-15)18-13-7-5-6-10(2)11(13)3/h5-8H,4,9H2,1-3H3/b12-8-
InChIKeyBJSHVFUCYCBEPA-WQLSENKSSA-N
MW313.19 g/mol
LogP3.52
Rot. Bonds5

About ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate

ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate (PubChem CID 66895042) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
PubChem CID66895042
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1cccc(C)c1C
InChIInChI=1S/C14H17BrO3/c1-4-17-14(16)8-12(9-15)18-13-7-5-6-10(2)11(13)3/h5-8H,4,9H2,1-3H3/b12-8-
InChIKeyBJSHVFUCYCBEPA-WQLSENKSSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.52
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 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66895442
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
CID 121003530
ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894821
ethyl (E)-4-bromo-3-(2-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
bis(2,3-dimethylphenyl) carbonate
CID 23435013
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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate (CID 66895042) is ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate is CCOC(=O)/C=C(/CBr)Oc1cccc(C)c1C.
What is the InChIKey of ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate?
The InChIKey is BJSHVFUCYCBEPA-WQLSENKSSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-4-17-14(16)8-12(9-15)18-13-7-5-6-10(2)11(13)3/h5-8H,4,9H2,1-3H3/b12-8-.
What are the key properties of ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate?
ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate has a molecular weight of 313.19 g/mol, XLogP of 3.52, 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-(2,3-dimethylphenoxy)but-2-enoate is sourced from PubChem (CID 66895042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).