(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid

C12H11BrClFO3 — CID 114042584

IUPAC(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/COc1cc(F)c(Cl)cc1Br)C(=O)O
InChIInChI=1S/C12H11BrClFO3/c1-2-7(12(16)17)3-4-18-11-6-10(15)9(14)5-8(11)13/h3,5-6H,2,4H2,1H3,(H,16,17)/b7-3-
InChIKeySVQDJQMQBIPQJT-CLTKARDFSA-N
MW337.57 g/mol
LogP4.04
Rot. Bonds5

About (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid

(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid (PubChem CID 114042584) has the molecular formula C12H11BrClFO3 and a molecular weight of 337.57 g/mol. Its IUPAC name is (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
PubChem CID114042584
Molecular FormulaC12H11BrClFO3
Molecular Weight337.57 g/mol
Exact Mass335.96
IUPAC Name(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/COc1cc(F)c(Cl)cc1Br)C(=O)O
InChIInChI=1S/C12H11BrClFO3/c1-2-7(12(16)17)3-4-18-11-6-10(15)9(14)5-8(11)13/h3,5-6H,2,4H2,1H3,(H,16,17)/b7-3-
InChIKeySVQDJQMQBIPQJT-CLTKARDFSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
CID 79415643
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
4-(2-bromo-4-chloro-5-fluorophenoxy)butanehydrazide
CID 114042852
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
CID 77101240
1-bromo-5-chloro-4-fluoro-2-(methylsulfanylmethoxy)benzene
CID 131020668
2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77100700
3-(2-bromo-4-chloro-5-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 114042814
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
3-(2-bromo-4-chloro-5-fluorophenoxy)-4,4,4-trifluorobutanoic acid
CID 114042848
N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine
CID 114042841

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid (CID 114042584) is (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid is CC/C(=C/COc1cc(F)c(Cl)cc1Br)C(=O)O.
What is the InChIKey of (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid?
The InChIKey is SVQDJQMQBIPQJT-CLTKARDFSA-N. The full InChI is InChI=1S/C12H11BrClFO3/c1-2-7(12(16)17)3-4-18-11-6-10(15)9(14)5-8(11)13/h3,5-6H,2,4H2,1H3,(H,16,17)/b7-3-.
What are the key properties of (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid?
(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid has a molecular weight of 337.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 114042584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).