methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate

C14H16BrClO3 — CID 77102241

IUPACmethyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1c(C)cc(Br)cc1Cl)C(=O)OC
InChIInChI=1S/C14H16BrClO3/c1-4-10(14(17)18-3)5-6-19-13-9(2)7-11(15)8-12(13)16/h5,7-8H,4,6H2,1-3H3
InChIKeyIMBHQKLRHBJJCD-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.30
Rot. Bonds5

About methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate

methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate (PubChem CID 77102241) has the molecular formula C14H16BrClO3 and a molecular weight of 347.64 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
PubChem CID77102241
Molecular FormulaC14H16BrClO3
Molecular Weight347.64 g/mol
Exact Mass346.00
IUPAC Namemethyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1c(C)cc(Br)cc1Cl)C(=O)OC
InChIInChI=1S/C14H16BrClO3/c1-4-10(14(17)18-3)5-6-19-13-9(2)7-11(15)8-12(13)16/h5,7-8H,4,6H2,1-3H3
InChIKeyIMBHQKLRHBJJCD-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate with MolForge

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Related Compounds

4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
CID 77075772
methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
CID 77100597
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
methyl 4-(2,6-dimethoxy-4-methylphenoxy)-2-ethylbut-2-enoate
CID 77101024
methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
CID 83133070
methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate
CID 77100918
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
CID 77100370
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721
2-(4-bromo-2-chloro-6-methylphenoxy)-1-cyclopropylethanone
CID 63903259
methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
CID 77101807
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4813283

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate (CID 77102241) is methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate is CCC(=CCOc1c(C)cc(Br)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate?
The InChIKey is IMBHQKLRHBJJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO3/c1-4-10(14(17)18-3)5-6-19-13-9(2)7-11(15)8-12(13)16/h5,7-8H,4,6H2,1-3H3.
What are the key properties of methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate?
methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate has a molecular weight of 347.64 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 77102241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).