4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid

C11H10BrFO3 — CID 77059520

IUPAC4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFO3/c1-7(4-11(14)15)6-16-8-2-3-9(12)10(13)5-8/h2-5H,6H2,1H3,(H,14,15)
InChIKeyJMXVOAKNQFWBKX-UHFFFAOYSA-N
MW289.10 g/mol
LogP3.00
Rot. Bonds4

About 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid

4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid (PubChem CID 77059520) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
PubChem CID77059520
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Name4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFO3/c1-7(4-11(14)15)6-16-8-2-3-9(12)10(13)5-8/h2-5H,6H2,1H3,(H,14,15)
InChIKeyJMXVOAKNQFWBKX-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid
CID 65203874
(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
CID 113497364
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
2-(4-bromo-3-fluorophenoxy)-1-(4-bromophenyl)ethanone
CID 65201551
4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
CID 77053772
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
CID 77005451

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid (CID 77059520) is 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid is CC(=CC(=O)O)COc1ccc(Br)c(F)c1.
What is the InChIKey of 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is JMXVOAKNQFWBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-7(4-11(14)15)6-16-8-2-3-9(12)10(13)5-8/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid?
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid has a molecular weight of 289.10 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77059520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).