[2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate

C14H7Br5O3 — CID 23247449

IUPAC[2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate
SMILESCC(=O)Oc1c(Oc2ccc(Br)cc2Br)cc(Br)c(Br)c1Br
InChIInChI=1S/C14H7Br5O3/c1-6(20)21-14-11(5-9(17)12(18)13(14)19)22-10-3-2-7(15)4-8(10)16/h2-5H,1H3
InChIKeyNWKONJHXJQTHPM-UHFFFAOYSA-N
MW622.73 g/mol
LogP7.22
Rot. Bonds3

About [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate

[2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate (PubChem CID 23247449) has the molecular formula C14H7Br5O3 and a molecular weight of 622.73 g/mol. Its IUPAC name is [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate.

Molecular Properties

Compound Name[2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate
PubChem CID23247449
Molecular FormulaC14H7Br5O3
Molecular Weight622.73 g/mol
Exact Mass617.63
IUPAC Name[2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate
SMILESCC(=O)Oc1c(Oc2ccc(Br)cc2Br)cc(Br)c(Br)c1Br
InChIInChI=1S/C14H7Br5O3/c1-6(20)21-14-11(5-9(17)12(18)13(14)19)22-10-3-2-7(15)4-8(10)16/h2-5H,1H3
InChIKeyNWKONJHXJQTHPM-UHFFFAOYSA-N
XLogP7.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate?
The IUPAC name of [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate (CID 23247449) is [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate.
What is the SMILES notation for [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate?
The canonical SMILES for [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate is CC(=O)Oc1c(Oc2ccc(Br)cc2Br)cc(Br)c(Br)c1Br.
What is the InChIKey of [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate?
The InChIKey is NWKONJHXJQTHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br5O3/c1-6(20)21-14-11(5-9(17)12(18)13(14)19)22-10-3-2-7(15)4-8(10)16/h2-5H,1H3.
What are the key properties of [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate?
[2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate has a molecular weight of 622.73 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tribromo-6-(2,4-dibromophenoxy)phenyl] acetate is sourced from PubChem (CID 23247449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).