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

C15H15Br4FO7 — CID 145207912

IUPAC1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCOF
InChIInChI=1S/C15H15Br4FO7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-4-2-24-3-5-27-20/h7,21H,2-6H2,1H3
InChIKeyBVEOALCKICYAJB-UHFFFAOYSA-N
MW645.89 g/mol
LogP4.35
Rot. Bonds10

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

1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 145207912) has the molecular formula C15H15Br4FO7 and a molecular weight of 645.89 g/mol. Its IUPAC name is 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID145207912
Molecular FormulaC15H15Br4FO7
Molecular Weight645.89 g/mol
Exact Mass641.75
IUPAC Name1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESCC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCOF
InChIInChI=1S/C15H15Br4FO7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-4-2-24-3-5-27-20/h7,21H,2-6H2,1H3
InChIKeyBVEOALCKICYAJB-UHFFFAOYSA-N
XLogP4.35
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 145207912) is 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is CC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCOF.
What is the InChIKey of 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is BVEOALCKICYAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br4FO7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-4-2-24-3-5-27-20/h7,21H,2-6H2,1H3.
What are the key properties of 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate has a molecular weight of 645.89 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 145207912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).