4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid

C12H12BrClO3 — CID 77075772

IUPAC4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1c(C)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H12BrClO3/c1-7(12(15)16)3-4-17-11-8(2)5-9(13)6-10(11)14/h3,5-6H,4H2,1-2H3,(H,15,16)
InChIKeyFYDPXZQVRKMUMK-UHFFFAOYSA-N
MW319.58 g/mol
LogP3.82
Rot. Bonds4

About 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid

4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid (PubChem CID 77075772) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
PubChem CID77075772
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Name4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1c(C)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H12BrClO3/c1-7(12(15)16)3-4-17-11-8(2)5-9(13)6-10(11)14/h3,5-6H,4H2,1-2H3,(H,15,16)
InChIKeyFYDPXZQVRKMUMK-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 53.82
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

methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
CID 77102241
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
CID 77076361
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7233561
2-(4-bromo-2-chloro-6-methylphenoxy)-1-cyclopropylethanone
CID 63903259
2-(4-bromo-2-chloro-6-methylphenoxy)ethanamine
CID 62599292
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703
2-(4-bromo-2-chloro-6-methylphenoxy)-1-(2-methylphenyl)ethanone
CID 63567782
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4813283
2-(4-bromo-2-chloro-6-methylphenoxy)-1-(3,4-dimethoxyphenyl)ethanone
CID 7233520
N-(2-acetylphenyl)-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide
CID 7233534

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid (CID 77075772) is 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid is CC(=CCOc1c(C)cc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid?
The InChIKey is FYDPXZQVRKMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-7(12(15)16)3-4-17-11-8(2)5-9(13)6-10(11)14/h3,5-6H,4H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid?
4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid has a molecular weight of 319.58 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).