[2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate

C22H12Br3NO5 — CID 154184581

IUPAC[2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate
SMILESO=C(Oc1c(Br)cc(Br)c(CON2C(=O)c3ccccc3C2=O)c1Br)c1ccccc1
InChIInChI=1S/C22H12Br3NO5/c23-16-10-17(24)19(31-22(29)12-6-2-1-3-7-12)18(25)15(16)11-30-26-20(27)13-8-4-5-9-14(13)21(26)28/h1-10H,11H2
InChIKeyBWGXFKPTRYKYJX-UHFFFAOYSA-N
MW610.05 g/mol
LogP5.92
Rot. Bonds5

About [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate

[2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate (PubChem CID 154184581) has the molecular formula C22H12Br3NO5 and a molecular weight of 610.05 g/mol. Its IUPAC name is [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate.

Molecular Properties

Compound Name[2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate
PubChem CID154184581
Molecular FormulaC22H12Br3NO5
Molecular Weight610.05 g/mol
Exact Mass606.83
IUPAC Name[2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate
SMILESO=C(Oc1c(Br)cc(Br)c(CON2C(=O)c3ccccc3C2=O)c1Br)c1ccccc1
InChIInChI=1S/C22H12Br3NO5/c23-16-10-17(24)19(31-22(29)12-6-2-1-3-7-12)18(25)15(16)11-30-26-20(27)13-8-4-5-9-14(13)21(26)28/h1-10H,11H2
InChIKeyBWGXFKPTRYKYJX-UHFFFAOYSA-N
XLogP5.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) benzoate
CID 13070430
(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,6-dibromo-4-propan-2-ylphenyl) benzoate
CID 166101153
(2,3-dibromophenazin-1-yl) benzoate
CID 118197066
2-(5-oxo-5-phenylpentoxy)isoindole-1,3-dione
CID 76853033
3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669478
O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
CID 175000687

Frequently Asked Questions

What is the IUPAC name of [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate?
The IUPAC name of [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate (CID 154184581) is [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate.
What is the SMILES notation for [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate?
The canonical SMILES for [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate is O=C(Oc1c(Br)cc(Br)c(CON2C(=O)c3ccccc3C2=O)c1Br)c1ccccc1.
What is the InChIKey of [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate?
The InChIKey is BWGXFKPTRYKYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br3NO5/c23-16-10-17(24)19(31-22(29)12-6-2-1-3-7-12)18(25)15(16)11-30-26-20(27)13-8-4-5-9-14(13)21(26)28/h1-10H,11H2.
What are the key properties of [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate?
[2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate has a molecular weight of 610.05 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tribromo-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl] benzoate is sourced from PubChem (CID 154184581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).