7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione

C16H8BrFO4 — CID 70833998

IUPAC7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione
SMILESCC1=C(Br)c2occ(C(=O)c3ccc(F)cc3)c2C(=O)C1=O
InChIInChI=1S/C16H8BrFO4/c1-7-12(17)16-11(15(21)13(7)19)10(6-22-16)14(20)8-2-4-9(18)5-3-8/h2-6H,1H3
InChIKeyAFDHUVHBBYBYLD-UHFFFAOYSA-N
MW363.14 g/mol
LogP3.54
Rot. Bonds2

About 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione

7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione (PubChem CID 70833998) has the molecular formula C16H8BrFO4 and a molecular weight of 363.14 g/mol. Its IUPAC name is 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione.

Molecular Properties

Compound Name7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione
PubChem CID70833998
Molecular FormulaC16H8BrFO4
Molecular Weight363.14 g/mol
Exact Mass361.96
IUPAC Name7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione
SMILESCC1=C(Br)c2occ(C(=O)c3ccc(F)cc3)c2C(=O)C1=O
InChIInChI=1S/C16H8BrFO4/c1-7-12(17)16-11(15(21)13(7)19)10(6-22-16)14(20)8-2-4-9(18)5-3-8/h2-6H,1H3
InChIKeyAFDHUVHBBYBYLD-UHFFFAOYSA-N
XLogP3.54
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione?
The IUPAC name of 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione (CID 70833998) is 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione.
What is the SMILES notation for 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione?
The canonical SMILES for 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione is CC1=C(Br)c2occ(C(=O)c3ccc(F)cc3)c2C(=O)C1=O.
What is the InChIKey of 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione?
The InChIKey is AFDHUVHBBYBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrFO4/c1-7-12(17)16-11(15(21)13(7)19)10(6-22-16)14(20)8-2-4-9(18)5-3-8/h2-6H,1H3.
What are the key properties of 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione?
7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione has a molecular weight of 363.14 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione is sourced from PubChem (CID 70833998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).