2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate

C14H16Br2O4 — CID 23502195

IUPAC2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Br)c(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H16Br2O4/c1-5-19-12(17)8-6-10(15)11(16)7-9(8)13(18)20-14(2,3)4/h6-7H,5H2,1-4H3
InChIKeyQXXYOVNYDBHVIW-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.34
Rot. Bonds3

About 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate (PubChem CID 23502195) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
PubChem CID23502195
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Name2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(Br)c(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H16Br2O4/c1-5-19-12(17)8-6-10(15)11(16)7-9(8)13(18)20-14(2,3)4/h6-7H,5H2,1-4H3
InChIKeyQXXYOVNYDBHVIW-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
CID 23502441
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate
CID 170776012
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate
CID 170683440
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
CID 156759792
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate (CID 23502195) is 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate is CCOC(=O)c1cc(Br)c(Br)cc1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate?
The InChIKey is QXXYOVNYDBHVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-5-19-12(17)8-6-10(15)11(16)7-9(8)13(18)20-14(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate has a molecular weight of 408.09 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).