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

C15H16Br4O7 — CID 99649568

IUPAC1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESC[C@H](O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO
InChIInChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3/t7-/m0/s1
InChIKeyOQHHASWHOGRCRC-ZETCQYMHSA-N
MW627.90 g/mol
LogP3.44
Rot. Bonds9

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

1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (PubChem CID 99649568) has the molecular formula C15H16Br4O7 and a molecular weight of 627.90 g/mol. Its IUPAC name is 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
PubChem CID99649568
Molecular FormulaC15H16Br4O7
Molecular Weight627.90 g/mol
Exact Mass623.76
IUPAC Name1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
SMILESC[C@H](O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO
InChIInChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3/t7-/m0/s1
InChIKeyOQHHASWHOGRCRC-ZETCQYMHSA-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': '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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Related Compounds

1-O-[2-(2-fluorooxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 145207912
1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 19812168
2-O-(3-ethoxy-2-hydroxypropyl) 1-O-(2-hydroxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 88816770
2-O-(2-hydroxypropyl) 1-O-(2-propoxyethyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate;methane;tris(1-chloropropan-2-yl) phosphate
CID 159789633
1-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
CID 86587580
2-(2-hydroxyethoxy)ethanol;1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol
CID 161004910
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;2-(2-hydroxypropoxy)propan-1-ol
CID 22918006
but-2-enedioic acid;1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol
CID 163538655
2-(2-hydroxyethoxy)ethyl 2-amino-4-hydroxypentanoate
CID 156687732
1-(2-hydroxyethoxy)propan-2-ol
CID 19360868
2-(2-hydroxyethoxy)ethyl (2S)-2-aminopropanoate
CID 131864159
bis[2-(2-hydroxyethoxy)ethyl] 2,3-dihydroxybutanedioate
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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate (CID 99649568) is 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is C[C@H](O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO.
What is the InChIKey of 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
The InChIKey is OQHHASWHOGRCRC-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate?
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 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 1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[(2S)-2-hydroxypropyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 99649568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).