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

C15H16Br4O7 — CID 88816770

IUPAC2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCOCC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCO
InChIInChI=1S/C15H16Br4O7/c1-2-24-5-7(21)6-26-15(23)9-8(14(22)25-4-3-20)10(16)12(18)13(19)11(9)17/h7,20-21H,2-6H2,1H3
InChIKeyGRXODBUBBVUZPR-UHFFFAOYSA-N
MW627.90 g/mol
LogP3.44
Rot. Bonds9

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

2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 88816770) has the molecular formula C15H16Br4O7 and a molecular weight of 627.90 g/mol. Its IUPAC name is 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID88816770
Molecular FormulaC15H16Br4O7
Molecular Weight627.90 g/mol
Exact Mass623.76
IUPAC Name2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCCOCC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCO
InChIInChI=1S/C15H16Br4O7/c1-2-24-5-7(21)6-26-15(23)9-8(14(22)25-4-3-20)10(16)12(18)13(19)11(9)17/h7,20-21H,2-6H2,1H3
InChIKeyGRXODBUBBVUZPR-UHFFFAOYSA-N
XLogP3.44
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.90
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 88816770) is 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is CCOCC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCO.
What is the InChIKey of 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is GRXODBUBBVUZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br4O7/c1-2-24-5-7(21)6-26-15(23)9-8(14(22)25-4-3-20)10(16)12(18)13(19)11(9)17/h7,20-21H,2-6H2,1H3.
What are the key properties of 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 627.90 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 88816770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).