(2,4,6-tribromophenyl) 3,5-dibromobenzoate

C13H5Br5O2 — CID 19911714

IUPAC(2,4,6-tribromophenyl) 3,5-dibromobenzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H5Br5O2/c14-7-1-6(2-8(15)3-7)13(19)20-12-10(17)4-9(16)5-11(12)18/h1-5H
InChIKeyIBTSODCCCZUFLY-UHFFFAOYSA-N
MW592.70 g/mol
LogP6.72
Rot. Bonds2

About (2,4,6-tribromophenyl) 3,5-dibromobenzoate

(2,4,6-tribromophenyl) 3,5-dibromobenzoate (PubChem CID 19911714) has the molecular formula C13H5Br5O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is (2,4,6-tribromophenyl) 3,5-dibromobenzoate.

Molecular Properties

Compound Name(2,4,6-tribromophenyl) 3,5-dibromobenzoate
PubChem CID19911714
Molecular FormulaC13H5Br5O2
Molecular Weight592.70 g/mol
Exact Mass587.62
IUPAC Name(2,4,6-tribromophenyl) 3,5-dibromobenzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H5Br5O2/c14-7-1-6(2-8(15)3-7)13(19)20-12-10(17)4-9(16)5-11(12)18/h1-5H
InChIKeyIBTSODCCCZUFLY-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) benzoate
CID 13070430
2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 23252278
(3,5-dibromobenzoyl) 3,5-dibromobenzoate
CID 101290900
(2,4,6-tribromophenyl) propanoate
CID 3018659
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
CID 177194260
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
1,3,5-tribromo-2-[1-(2,4,6-tribromophenoxy)ethenoxy]benzene
CID 138377093
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
2-[3-[2-[2-[2-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 100965336
(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
CID 4766699
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromophenyl) 3,5-dibromobenzoate?
The IUPAC name of (2,4,6-tribromophenyl) 3,5-dibromobenzoate (CID 19911714) is (2,4,6-tribromophenyl) 3,5-dibromobenzoate.
What is the SMILES notation for (2,4,6-tribromophenyl) 3,5-dibromobenzoate?
The canonical SMILES for (2,4,6-tribromophenyl) 3,5-dibromobenzoate is O=C(Oc1c(Br)cc(Br)cc1Br)c1cc(Br)cc(Br)c1.
What is the InChIKey of (2,4,6-tribromophenyl) 3,5-dibromobenzoate?
The InChIKey is IBTSODCCCZUFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br5O2/c14-7-1-6(2-8(15)3-7)13(19)20-12-10(17)4-9(16)5-11(12)18/h1-5H.
What are the key properties of (2,4,6-tribromophenyl) 3,5-dibromobenzoate?
(2,4,6-tribromophenyl) 3,5-dibromobenzoate has a molecular weight of 592.70 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromophenyl) 3,5-dibromobenzoate is sourced from PubChem (CID 19911714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).