ethoxyethane;2,3,4-tribromobenzoic acid

C11H13Br3O3 — CID 67917078

IUPACethoxyethane;2,3,4-tribromobenzoic acid
SMILESCCOCC.O=C(O)c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C7H3Br3O2.C4H10O/c8-4-2-1-3(7(11)12)5(9)6(4)10;1-3-5-4-2/h1-2H,(H,11,12);3-4H2,1-2H3
InChIKeyDYFCVKBQENJDRF-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.72
Rot. Bonds3

About ethoxyethane;2,3,4-tribromobenzoic acid

ethoxyethane;2,3,4-tribromobenzoic acid (PubChem CID 67917078) has the molecular formula C11H13Br3O3 and a molecular weight of 432.93 g/mol. Its IUPAC name is ethoxyethane;2,3,4-tribromobenzoic acid.

Molecular Properties

Compound Nameethoxyethane;2,3,4-tribromobenzoic acid
PubChem CID67917078
Molecular FormulaC11H13Br3O3
Molecular Weight432.93 g/mol
Exact Mass429.84
IUPAC Nameethoxyethane;2,3,4-tribromobenzoic acid
SMILESCCOCC.O=C(O)c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C7H3Br3O2.C4H10O/c8-4-2-1-3(7(11)12)5(9)6(4)10;1-3-5-4-2/h1-2H,(H,11,12);3-4H2,1-2H3
InChIKeyDYFCVKBQENJDRF-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibromo-2-methoxybenzoic acid
CID 171002402
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
ethanol;ethoxyethane;2-hydroxybenzoic acid
CID 69130253
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
2,3-dibromo-4-(propanoyloxymethyl)benzoic acid
CID 25098236
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid
CID 134420943
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;2,3,4-tribromobenzoic acid?
The IUPAC name of ethoxyethane;2,3,4-tribromobenzoic acid (CID 67917078) is ethoxyethane;2,3,4-tribromobenzoic acid.
What is the SMILES notation for ethoxyethane;2,3,4-tribromobenzoic acid?
The canonical SMILES for ethoxyethane;2,3,4-tribromobenzoic acid is CCOCC.O=C(O)c1ccc(Br)c(Br)c1Br.
What is the InChIKey of ethoxyethane;2,3,4-tribromobenzoic acid?
The InChIKey is DYFCVKBQENJDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br3O2.C4H10O/c8-4-2-1-3(7(11)12)5(9)6(4)10;1-3-5-4-2/h1-2H,(H,11,12);3-4H2,1-2H3.
What are the key properties of ethoxyethane;2,3,4-tribromobenzoic acid?
ethoxyethane;2,3,4-tribromobenzoic acid has a molecular weight of 432.93 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;2,3,4-tribromobenzoic acid is sourced from PubChem (CID 67917078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).