5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one

C15H11BrO3 — CID 662665

IUPAC5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C(c1ccc(Br)cc1)C1CCc2occc2C1=O
InChIInChI=1S/C15H11BrO3/c16-10-3-1-9(2-4-10)14(17)12-5-6-13-11(15(12)18)7-8-19-13/h1-4,7-8,12H,5-6H2
InChIKeyOSGNVDXVAYENHQ-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.67
Rot. Bonds2

About 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one

5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 662665) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID662665
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Name5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C(c1ccc(Br)cc1)C1CCc2occc2C1=O
InChIInChI=1S/C15H11BrO3/c16-10-3-1-9(2-4-10)14(17)12-5-6-13-11(15(12)18)7-8-19-13/h1-4,7-8,12H,5-6H2
InChIKeyOSGNVDXVAYENHQ-UHFFFAOYSA-N
XLogP3.67
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one (CID 662665) is 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one is O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O.
What is the InChIKey of 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is OSGNVDXVAYENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO3/c16-10-3-1-9(2-4-10)14(17)12-5-6-13-11(15(12)18)7-8-19-13/h1-4,7-8,12H,5-6H2.
What are the key properties of 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one?
5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 319.15 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobenzoyl)-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 662665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).