methyl 4-(2,4-dibromophenoxy)butanoate

C11H12Br2O3 — CID 43378226

IUPACmethyl 4-(2,4-dibromophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Br)cc1Br
InChIInChI=1S/C11H12Br2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKeyYZCUMHKSLDMKRM-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-(2,4-dibromophenoxy)butanoate

methyl 4-(2,4-dibromophenoxy)butanoate (PubChem CID 43378226) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is methyl 4-(2,4-dibromophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dibromophenoxy)butanoate
PubChem CID43378226
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Namemethyl 4-(2,4-dibromophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Br)cc1Br
InChIInChI=1S/C11H12Br2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKeyYZCUMHKSLDMKRM-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
6-(2,4-dibromophenoxy)hexan-3-one
CID 106802046
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
4-(2,4-dibromophenoxy)butanehydrazide
CID 63576618
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dibromophenoxy)butanoate?
The IUPAC name of methyl 4-(2,4-dibromophenoxy)butanoate (CID 43378226) is methyl 4-(2,4-dibromophenoxy)butanoate.
What is the SMILES notation for methyl 4-(2,4-dibromophenoxy)butanoate?
The canonical SMILES for methyl 4-(2,4-dibromophenoxy)butanoate is COC(=O)CCCOc1ccc(Br)cc1Br.
What is the InChIKey of methyl 4-(2,4-dibromophenoxy)butanoate?
The InChIKey is YZCUMHKSLDMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 4-(2,4-dibromophenoxy)butanoate?
methyl 4-(2,4-dibromophenoxy)butanoate has a molecular weight of 352.02 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dibromophenoxy)butanoate is sourced from PubChem (CID 43378226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).