1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

C13H12Br4O5 — CID 19812168

IUPAC1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(C)O
InChIInChI=1S/C13H12Br4O5/c1-3-21-12(19)6-7(13(20)22-4-5(2)18)9(15)11(17)10(16)8(6)14/h5,18H,3-4H2,1-2H3
InChIKeyMRUXCGQYNABLBI-UHFFFAOYSA-N
MW567.85 g/mol
LogP4.45
Rot. Bonds5

About 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 19812168) has the molecular formula C13H12Br4O5 and a molecular weight of 567.85 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID19812168
Molecular FormulaC13H12Br4O5
Molecular Weight567.85 g/mol
Exact Mass563.74
IUPAC Name1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(C)O
InChIInChI=1S/C13H12Br4O5/c1-3-21-12(19)6-7(13(20)22-4-5(2)18)9(15)11(17)10(16)8(6)14/h5,18H,3-4H2,1-2H3
InChIKeyMRUXCGQYNABLBI-UHFFFAOYSA-N
XLogP4.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 19812168) is 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is CCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(C)O.
What is the InChIKey of 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is MRUXCGQYNABLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br4O5/c1-3-21-12(19)6-7(13(20)22-4-5(2)18)9(15)11(17)10(16)8(6)14/h5,18H,3-4H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 567.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 19812168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).