ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate

C12H12BrFO3 — CID 66895214

IUPACethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1ccccc1F
InChIInChI=1S/C12H12BrFO3/c1-2-16-12(15)7-9(8-13)17-11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3/b9-7-
InChIKeyNIKDQJABPHVLSL-CLFYSBASSA-N
MW303.13 g/mol
LogP3.05
Rot. Bonds5

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

ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate (PubChem CID 66895214) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
PubChem CID66895214
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1ccccc1F
InChIInChI=1S/C12H12BrFO3/c1-2-16-12(15)7-9(8-13)17-11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3/b9-7-
InChIKeyNIKDQJABPHVLSL-CLFYSBASSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.05
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 (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
CID 121003530
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 (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
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 4-amino-3-(2-chlorophenoxy)but-2-enoate
CID 141377134
ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 87195019
(Z)-3-ethoxy-1-(2-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 164845141
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate (CID 66895214) is ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate is CCOC(=O)/C=C(/CBr)Oc1ccccc1F.
What is the InChIKey of ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate?
The InChIKey is NIKDQJABPHVLSL-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-2-16-12(15)7-9(8-13)17-11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3/b9-7-.
What are the key properties of ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate?
ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate has a molecular weight of 303.13 g/mol, XLogP of 3.05, 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-fluorophenoxy)but-2-enoate is sourced from PubChem (CID 66895214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).