ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate

C13H14BrFO3 — CID 54128036

IUPACethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(Br)C(=CF)c1cccc(OC)c1
InChIInChI=1S/C13H14BrFO3/c1-3-18-13(16)12(14)11(8-15)9-5-4-6-10(7-9)17-2/h4-8,12H,3H2,1-2H3
InChIKeyNSIZLNYZTFFEJE-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.33
Rot. Bonds5

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

ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate (PubChem CID 54128036) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
PubChem CID54128036
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Nameethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(Br)C(=CF)c1cccc(OC)c1
InChIInChI=1S/C13H14BrFO3/c1-3-18-13(16)12(14)11(8-15)9-5-4-6-10(7-9)17-2/h4-8,12H,3H2,1-2H3
InChIKeyNSIZLNYZTFFEJE-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
CID 13276226
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559
(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-en-1-ol
CID 13320085
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate
CID 154707933
ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate
CID 172805564
ethyl 3-cyclopropyl-2-(3-methoxyphenoxy)propanoate
CID 142960753

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
The IUPAC name of ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate (CID 54128036) is ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate is CCOC(=O)C(Br)C(=CF)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
The InChIKey is NSIZLNYZTFFEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-3-18-13(16)12(14)11(8-15)9-5-4-6-10(7-9)17-2/h4-8,12H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate?
ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate has a molecular weight of 317.15 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-fluoro-3-(3-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 54128036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).