bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate

C14H14Br4O4 — CID 69200066

IUPACbis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC(Br)CBr)c1ccc(C(=O)OCC(Br)CBr)cc1
InChIInChI=1S/C14H14Br4O4/c15-5-11(17)7-21-13(19)9-1-2-10(4-3-9)14(20)22-8-12(18)6-16/h1-4,11-12H,5-8H2
InChIKeyDYVIYPIGALJWPH-UHFFFAOYSA-N
MW565.88 g/mol
LogP4.32
Rot. Bonds8

About bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate

bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate (PubChem CID 69200066) has the molecular formula C14H14Br4O4 and a molecular weight of 565.88 g/mol. Its IUPAC name is bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
PubChem CID69200066
Molecular FormulaC14H14Br4O4
Molecular Weight565.88 g/mol
Exact Mass561.76
IUPAC Namebis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC(Br)CBr)c1ccc(C(=O)OCC(Br)CBr)cc1
InChIInChI=1S/C14H14Br4O4/c15-5-11(17)7-21-13(19)9-1-2-10(4-3-9)14(20)22-8-12(18)6-16/h1-4,11-12H,5-8H2
InChIKeyDYVIYPIGALJWPH-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate
CID 22168298
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
2,3-dibromopropyl carbamate
CID 541684
(2,4-dibromo-4,4-difluorobutyl) benzoate
CID 54143178
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
2-methylpropyl 4-aminobenzoate
CID 23616374
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2,3-dibromopropyl prop-2-enoate
CID 29728

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate (CID 69200066) is bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate is O=C(OCC(Br)CBr)c1ccc(C(=O)OCC(Br)CBr)cc1.
What is the InChIKey of bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate?
The InChIKey is DYVIYPIGALJWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br4O4/c15-5-11(17)7-21-13(19)9-1-2-10(4-3-9)14(20)22-8-12(18)6-16/h1-4,11-12H,5-8H2.
What are the key properties of bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate?
bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate has a molecular weight of 565.88 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 69200066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).