2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one

C16H11BrO3 — CID 13443105

IUPAC2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one
SMILESCc1ccc2c(c1)C(=O)C(C(=O)c1ccc(Br)cc1)O2
InChIInChI=1S/C16H11BrO3/c1-9-2-7-13-12(8-9)15(19)16(20-13)14(18)10-3-5-11(17)6-4-10/h2-8,16H,1H3
InChIKeyKOIQKCWEQIOQHG-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.58
Rot. Bonds2

About 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one

2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one (PubChem CID 13443105) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one
PubChem CID13443105
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one
SMILESCc1ccc2c(c1)C(=O)C(C(=O)c1ccc(Br)cc1)O2
InChIInChI=1S/C16H11BrO3/c1-9-2-7-13-12(8-9)15(19)16(20-13)14(18)10-3-5-11(17)6-4-10/h2-8,16H,1H3
InChIKeyKOIQKCWEQIOQHG-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.58
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 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one?
The IUPAC name of 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one (CID 13443105) is 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one.
What is the SMILES notation for 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one?
The canonical SMILES for 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one is Cc1ccc2c(c1)C(=O)C(C(=O)c1ccc(Br)cc1)O2.
What is the InChIKey of 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one?
The InChIKey is KOIQKCWEQIOQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c1-9-2-7-13-12(8-9)15(19)16(20-13)14(18)10-3-5-11(17)6-4-10/h2-8,16H,1H3.
What are the key properties of 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one?
2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one has a molecular weight of 331.17 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one is sourced from PubChem (CID 13443105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).