ethyl 4-(2-bromo-4-chlorophenoxy)butanoate

C12H14BrClO3 — CID 91657428

IUPACethyl 4-(2-bromo-4-chlorophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H14BrClO3/c1-2-16-12(15)4-3-7-17-11-6-5-9(14)8-10(11)13/h5-6,8H,2-4,7H2,1H3
InChIKeyXLSPKOPCVNKVRC-UHFFFAOYSA-N
MW321.60 g/mol
LogP3.82
Rot. Bonds6

About ethyl 4-(2-bromo-4-chlorophenoxy)butanoate

ethyl 4-(2-bromo-4-chlorophenoxy)butanoate (PubChem CID 91657428) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-chlorophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-chlorophenoxy)butanoate
PubChem CID91657428
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Nameethyl 4-(2-bromo-4-chlorophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H14BrClO3/c1-2-16-12(15)4-3-7-17-11-6-5-9(14)8-10(11)13/h5-6,8H,2-4,7H2,1H3
InChIKeyXLSPKOPCVNKVRC-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.82
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

ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
ethyl 3-[2-(2,4-dichlorophenoxy)ethyl-methylamino]propanoate
CID 62012022
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360
2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
CID 119346356
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-chlorophenoxy)butanoate?
The IUPAC name of ethyl 4-(2-bromo-4-chlorophenoxy)butanoate (CID 91657428) is ethyl 4-(2-bromo-4-chlorophenoxy)butanoate.
What is the SMILES notation for ethyl 4-(2-bromo-4-chlorophenoxy)butanoate?
The canonical SMILES for ethyl 4-(2-bromo-4-chlorophenoxy)butanoate is CCOC(=O)CCCOc1ccc(Cl)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-chlorophenoxy)butanoate?
The InChIKey is XLSPKOPCVNKVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3/c1-2-16-12(15)4-3-7-17-11-6-5-9(14)8-10(11)13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(2-bromo-4-chlorophenoxy)butanoate?
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate has a molecular weight of 321.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-chlorophenoxy)butanoate is sourced from PubChem (CID 91657428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).