ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate

C13H13BrF2O4 — CID 66895207

IUPACethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1c(F)ccc(OC)c1F
InChIInChI=1S/C13H13BrF2O4/c1-3-19-11(17)6-8(7-14)20-13-9(15)4-5-10(18-2)12(13)16/h4-6H,3,7H2,1-2H3/b8-6-
InChIKeyVHKGGGNUOOQYNG-VURMDHGXSA-N
MW351.14 g/mol
LogP3.19
Rot. Bonds6

About ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate

ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate (PubChem CID 66895207) has the molecular formula C13H13BrF2O4 and a molecular weight of 351.14 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
PubChem CID66895207
Molecular FormulaC13H13BrF2O4
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Nameethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1c(F)ccc(OC)c1F
InChIInChI=1S/C13H13BrF2O4/c1-3-19-11(17)6-8(7-14)20-13-9(15)4-5-10(18-2)12(13)16/h4-6H,3,7H2,1-2H3/b8-6-
InChIKeyVHKGGGNUOOQYNG-VURMDHGXSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
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 (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 (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196
1-(3-fluoro-2,6-dimethoxyphenyl)propan-1-one
CID 14850156
ethyl 2-amino-3-fluoro-4-methoxybenzoate
CID 54595933
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
ethyl 2-(3-fluoro-2,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117398829
ethyl (E)-3-(2-ethyl-3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 58566362

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate (CID 66895207) is ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate is CCOC(=O)/C=C(/CBr)Oc1c(F)ccc(OC)c1F.
What is the InChIKey of ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate?
The InChIKey is VHKGGGNUOOQYNG-VURMDHGXSA-N. The full InChI is InChI=1S/C13H13BrF2O4/c1-3-19-11(17)6-8(7-14)20-13-9(15)4-5-10(18-2)12(13)16/h4-6H,3,7H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate?
ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate has a molecular weight of 351.14 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate is sourced from PubChem (CID 66895207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).