2,5-bis(2,2,2-tribromoethoxy)benzoic acid

C11H8Br6O4 — CID 23054238

IUPAC2,5-bis(2,2,2-tribromoethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC(Br)(Br)Br)ccc1OCC(Br)(Br)Br
InChIInChI=1S/C11H8Br6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKeyFQORQUOLEFFMOY-UHFFFAOYSA-N
MW683.60 g/mol
LogP5.82
Rot. Bonds5

About 2,5-bis(2,2,2-tribromoethoxy)benzoic acid

2,5-bis(2,2,2-tribromoethoxy)benzoic acid (PubChem CID 23054238) has the molecular formula C11H8Br6O4 and a molecular weight of 683.60 g/mol. Its IUPAC name is 2,5-bis(2,2,2-tribromoethoxy)benzoic acid.

Molecular Properties

Compound Name2,5-bis(2,2,2-tribromoethoxy)benzoic acid
PubChem CID23054238
Molecular FormulaC11H8Br6O4
Molecular Weight683.60 g/mol
Exact Mass677.55
IUPAC Name2,5-bis(2,2,2-tribromoethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC(Br)(Br)Br)ccc1OCC(Br)(Br)Br
InChIInChI=1S/C11H8Br6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKeyFQORQUOLEFFMOY-UHFFFAOYSA-N
XLogP5.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210
5-(carboxymethoxy)-2-[2-(carboxymethoxy)ethoxy]benzoic acid
CID 59205623
2,5-didodecoxybenzoic acid
CID 168826367
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
CID 114494091
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
2-methoxy-5-propoxybenzoic acid
CID 82265622
5-methoxy-2-(2-methylidenebutoxy)benzoic acid
CID 66047074
2-(2,3-dichloroprop-2-enoxy)-5-methoxybenzoic acid
CID 79167882

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2,2-tribromoethoxy)benzoic acid?
The IUPAC name of 2,5-bis(2,2,2-tribromoethoxy)benzoic acid (CID 23054238) is 2,5-bis(2,2,2-tribromoethoxy)benzoic acid.
What is the SMILES notation for 2,5-bis(2,2,2-tribromoethoxy)benzoic acid?
The canonical SMILES for 2,5-bis(2,2,2-tribromoethoxy)benzoic acid is O=C(O)c1cc(OCC(Br)(Br)Br)ccc1OCC(Br)(Br)Br.
What is the InChIKey of 2,5-bis(2,2,2-tribromoethoxy)benzoic acid?
The InChIKey is FQORQUOLEFFMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19).
What are the key properties of 2,5-bis(2,2,2-tribromoethoxy)benzoic acid?
2,5-bis(2,2,2-tribromoethoxy)benzoic acid has a molecular weight of 683.60 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2,2-tribromoethoxy)benzoic acid is sourced from PubChem (CID 23054238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).