methyl 4-(2,4,6-tribromophenoxy)butanoate

C11H11Br3O3 — CID 43378196

IUPACmethyl 4-(2,4,6-tribromophenoxy)butanoate
SMILESCOC(=O)CCCOc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H11Br3O3/c1-16-10(15)3-2-4-17-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3
InChIKeyZGXPRFXJJURBCO-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.31
Rot. Bonds5

About methyl 4-(2,4,6-tribromophenoxy)butanoate

methyl 4-(2,4,6-tribromophenoxy)butanoate (PubChem CID 43378196) has the molecular formula C11H11Br3O3 and a molecular weight of 430.92 g/mol. Its IUPAC name is methyl 4-(2,4,6-tribromophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4,6-tribromophenoxy)butanoate
PubChem CID43378196
Molecular FormulaC11H11Br3O3
Molecular Weight430.92 g/mol
Exact Mass427.83
IUPAC Namemethyl 4-(2,4,6-tribromophenoxy)butanoate
SMILESCOC(=O)CCCOc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H11Br3O3/c1-16-10(15)3-2-4-17-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3
InChIKeyZGXPRFXJJURBCO-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.31
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 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 107743136
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 3-(5,7-dibromo-2-chloroquinolin-8-yl)oxypropanoate
CID 83224029
methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate
CID 146011138
dimethyl hexanedioate;stannane
CID 173290076
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4,6-tribromophenoxy)butanoate?
The IUPAC name of methyl 4-(2,4,6-tribromophenoxy)butanoate (CID 43378196) is methyl 4-(2,4,6-tribromophenoxy)butanoate.
What is the SMILES notation for methyl 4-(2,4,6-tribromophenoxy)butanoate?
The canonical SMILES for methyl 4-(2,4,6-tribromophenoxy)butanoate is COC(=O)CCCOc1c(Br)cc(Br)cc1Br.
What is the InChIKey of methyl 4-(2,4,6-tribromophenoxy)butanoate?
The InChIKey is ZGXPRFXJJURBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br3O3/c1-16-10(15)3-2-4-17-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3.
What are the key properties of methyl 4-(2,4,6-tribromophenoxy)butanoate?
methyl 4-(2,4,6-tribromophenoxy)butanoate has a molecular weight of 430.92 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4,6-tribromophenoxy)butanoate is sourced from PubChem (CID 43378196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).