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

C11H10BrFO3 — CID 83233156

IUPAC(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)COc1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFO3/c1-7(4-11(14)15)6-16-8-2-3-10(13)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)/b7-4-
InChIKeyQYKVMYFDJZPUES-DAXSKMNVSA-N
MW289.10 g/mol
LogP3.00
Rot. Bonds4

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

(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid (PubChem CID 83233156) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
PubChem CID83233156
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Name(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)COc1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFO3/c1-7(4-11(14)15)6-16-8-2-3-10(13)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)/b7-4-
InChIKeyQYKVMYFDJZPUES-DAXSKMNVSA-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

4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
4-(2-fluoro-5-methylphenoxy)-3-methylbut-2-enoic acid
CID 77053772
4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
2-(3-bromo-4-fluorophenoxy)-1-(4-bromophenyl)ethanone
CID 83234474
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid (CID 83233156) is (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)COc1ccc(F)c(Br)c1.
What is the InChIKey of (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is QYKVMYFDJZPUES-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-7(4-11(14)15)6-16-8-2-3-10(13)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)/b7-4-.
What are the key properties of (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid?
(Z)-4-(3-bromo-4-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 (Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 83233156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).