ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate

C12H14Br2O4 — CID 14851212

IUPACethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(Br)c(OCCOC)c1Br
InChIInChI=1S/C12H14Br2O4/c1-3-17-12(15)8-4-5-9(13)11(10(8)14)18-7-6-16-2/h4-5H,3,6-7H2,1-2H3
InChIKeyMDSSLDOBFUPLGM-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.41
Rot. Bonds6

About ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate

ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate (PubChem CID 14851212) has the molecular formula C12H14Br2O4 and a molecular weight of 382.05 g/mol. Its IUPAC name is ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
PubChem CID14851212
Molecular FormulaC12H14Br2O4
Molecular Weight382.05 g/mol
Exact Mass379.93
IUPAC Nameethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(Br)c(OCCOC)c1Br
InChIInChI=1S/C12H14Br2O4/c1-3-17-12(15)8-4-5-9(13)11(10(8)14)18-7-6-16-2/h4-5H,3,6-7H2,1-2H3
InChIKeyMDSSLDOBFUPLGM-UHFFFAOYSA-N
XLogP3.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.41
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

ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 4-bromo-3-(bromomethoxy)-2-methylbenzoate
CID 142786278
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid
CID 14851228
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate?
The IUPAC name of ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate (CID 14851212) is ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate.
What is the SMILES notation for ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate?
The canonical SMILES for ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate is CCOC(=O)c1ccc(Br)c(OCCOC)c1Br.
What is the InChIKey of ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate?
The InChIKey is MDSSLDOBFUPLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O4/c1-3-17-12(15)8-4-5-9(13)11(10(8)14)18-7-6-16-2/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate?
ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate has a molecular weight of 382.05 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 14851212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).