ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate

C12H12BrFO3 — CID 87195019

IUPACethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate
SMILESCCOC(=O)/C(Br)=C(/C)Oc1ccccc1F
InChIInChI=1S/C12H12BrFO3/c1-3-16-12(15)11(13)8(2)17-10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3/b11-8+
InChIKeyPHOFORDEGONVND-DHZHZOJOSA-N
MW303.13 g/mol
LogP3.39
Rot. Bonds4

About ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate

ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate (PubChem CID 87195019) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate
PubChem CID87195019
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate
SMILESCCOC(=O)/C(Br)=C(/C)Oc1ccccc1F
InChIInChI=1S/C12H12BrFO3/c1-3-16-12(15)11(13)8(2)17-10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3/b11-8+
InChIKeyPHOFORDEGONVND-DHZHZOJOSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl) 2-oxopropanoate
CID 54044054
ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
(2-fluorophenyl) N-ethylcarbamate
CID 127543525
acetyl acetate;(2-fluorophenyl) acetate
CID 158232558
(2-fluorophenyl) 2-methylpentanoate
CID 78777060
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356
(2-fluorophenyl) N-ethyl-N-methylcarbamate
CID 171662509
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate?
The IUPAC name of ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate (CID 87195019) is ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate is CCOC(=O)/C(Br)=C(/C)Oc1ccccc1F.
What is the InChIKey of ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate?
The InChIKey is PHOFORDEGONVND-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-3-16-12(15)11(13)8(2)17-10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate?
ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate has a molecular weight of 303.13 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromo-3-(2-fluorophenoxy)but-2-enoate is sourced from PubChem (CID 87195019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).