ethyl 3-bromo-4-(2-methoxyethoxy)benzoate

C12H15BrO4 — CID 11839084

IUPACethyl 3-bromo-4-(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C12H15BrO4/c1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJQOVDFRVXFKAQN-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.65
Rot. Bonds6

About ethyl 3-bromo-4-(2-methoxyethoxy)benzoate

ethyl 3-bromo-4-(2-methoxyethoxy)benzoate (PubChem CID 11839084) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is ethyl 3-bromo-4-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(2-methoxyethoxy)benzoate
PubChem CID11839084
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Nameethyl 3-bromo-4-(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C12H15BrO4/c1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJQOVDFRVXFKAQN-UHFFFAOYSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
CID 23013073
3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(2-methoxyethoxy)benzoate?
The IUPAC name of ethyl 3-bromo-4-(2-methoxyethoxy)benzoate (CID 11839084) is ethyl 3-bromo-4-(2-methoxyethoxy)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(2-methoxyethoxy)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(2-methoxyethoxy)benzoate is CCOC(=O)c1ccc(OCCOC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(2-methoxyethoxy)benzoate?
The InChIKey is JQOVDFRVXFKAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-(2-methoxyethoxy)benzoate?
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate has a molecular weight of 303.15 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 11839084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).