[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate

C27H14Br4O5 — CID 141250024

IUPAC[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
SMILESO=C(Oc1cc(Br)c(Br)cc1C(=O)c1cc(Br)c(Br)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H14Br4O5/c28-19-11-17(23(13-21(19)30)35-26(33)15-7-3-1-4-8-15)25(32)18-12-20(29)22(31)14-24(18)36-27(34)16-9-5-2-6-10-16/h1-14H
InChIKeySBCVIHZQRYAHAF-UHFFFAOYSA-N
MW738.02 g/mol
LogP8.41
Rot. Bonds6

About [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate

[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate (PubChem CID 141250024) has the molecular formula C27H14Br4O5 and a molecular weight of 738.02 g/mol. Its IUPAC name is [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate.

Molecular Properties

Compound Name[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
PubChem CID141250024
Molecular FormulaC27H14Br4O5
Molecular Weight738.02 g/mol
Exact Mass733.76
IUPAC Name[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
SMILESO=C(Oc1cc(Br)c(Br)cc1C(=O)c1cc(Br)c(Br)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H14Br4O5/c28-19-11-17(23(13-21(19)30)35-26(33)15-7-3-1-4-8-15)25(32)18-12-20(29)22(31)14-24(18)36-27(34)16-9-5-2-6-10-16/h1-14H
InChIKeySBCVIHZQRYAHAF-UHFFFAOYSA-N
XLogP8.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.02
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
(2,4,6-tribromophenyl) benzoate
CID 13070430
(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552
(5-bromo-2-butanoylphenyl) benzoate
CID 141249988
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
CID 19830736
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(2-benzoyloxyphenyl)sulfanylformic acid
CID 88500039
(2-cyanatophenyl) benzoate
CID 151830190

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate?
The IUPAC name of [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate (CID 141250024) is [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate.
What is the SMILES notation for [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate?
The canonical SMILES for [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate is O=C(Oc1cc(Br)c(Br)cc1C(=O)c1cc(Br)c(Br)cc1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate?
The InChIKey is SBCVIHZQRYAHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14Br4O5/c28-19-11-17(23(13-21(19)30)35-26(33)15-7-3-1-4-8-15)25(32)18-12-20(29)22(31)14-24(18)36-27(34)16-9-5-2-6-10-16/h1-14H.
What are the key properties of [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate?
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate has a molecular weight of 738.02 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate is sourced from PubChem (CID 141250024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).