3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione

C20H13BrO6 — CID 11836865

IUPAC3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione
SMILESCC(=O)C(C(C)=O)C1=C(Br)C(=O)C(=O)c2c(C(=O)c3ccccc3)coc21
InChIInChI=1S/C20H13BrO6/c1-9(22)13(10(2)23)15-16(21)19(26)18(25)14-12(8-27-20(14)15)17(24)11-6-4-3-5-7-11/h3-8,13H,1-2H3
InChIKeyHFDBMOZLTKVTQO-UHFFFAOYSA-N
MW429.22 g/mol
LogP3.18
Rot. Bonds5

About 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione

3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione (PubChem CID 11836865) has the molecular formula C20H13BrO6 and a molecular weight of 429.22 g/mol. Its IUPAC name is 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione.

Molecular Properties

Compound Name3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione
PubChem CID11836865
Molecular FormulaC20H13BrO6
Molecular Weight429.22 g/mol
Exact Mass427.99
IUPAC Name3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione
SMILESCC(=O)C(C(C)=O)C1=C(Br)C(=O)C(=O)c2c(C(=O)c3ccccc3)coc21
InChIInChI=1S/C20H13BrO6/c1-9(22)13(10(2)23)15-16(21)19(26)18(25)14-12(8-27-20(14)15)17(24)11-6-4-3-5-7-11/h3-8,13H,1-2H3
InChIKeyHFDBMOZLTKVTQO-UHFFFAOYSA-N
XLogP3.18
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione?
The IUPAC name of 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione (CID 11836865) is 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione.
What is the SMILES notation for 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione?
The canonical SMILES for 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione is CC(=O)C(C(C)=O)C1=C(Br)C(=O)C(=O)c2c(C(=O)c3ccccc3)coc21.
What is the InChIKey of 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione?
The InChIKey is HFDBMOZLTKVTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO6/c1-9(22)13(10(2)23)15-16(21)19(26)18(25)14-12(8-27-20(14)15)17(24)11-6-4-3-5-7-11/h3-8,13H,1-2H3.
What are the key properties of 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione?
3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione has a molecular weight of 429.22 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione is sourced from PubChem (CID 11836865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).