1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione

C16H17BrO3 — CID 43321144

IUPAC1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H17BrO3/c1-2-3-4-5-13(18)10-14(19)16-9-11-8-12(17)6-7-15(11)20-16/h6-9H,2-5,10H2,1H3
InChIKeyKKRYKIVOSGQGSX-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.92
Rot. Bonds7

About 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione

1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione (PubChem CID 43321144) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione
PubChem CID43321144
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H17BrO3/c1-2-3-4-5-13(18)10-14(19)16-9-11-8-12(17)6-7-15(11)20-16/h6-9H,2-5,10H2,1H3
InChIKeyKKRYKIVOSGQGSX-UHFFFAOYSA-N
XLogP4.92
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-pentyl-1-benzofuran-2-carboxamide
CID 19225268
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
1-(5-bromo-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-one
CID 170859266
1-(5-bromo-1-benzofuran-2-yl)-3-cyclopropylpropane-1,3-dione
CID 63319557
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
5-bromo-N-(2,6-diethylphenyl)-1-benzofuran-2-carboxamide
CID 19225293
1-(5-bromo-1-benzofuran-2-yl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321355
1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119198892

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione (CID 43321144) is 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione is CCCCCC(=O)CC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione?
The InChIKey is KKRYKIVOSGQGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-2-3-4-5-13(18)10-14(19)16-9-11-8-12(17)6-7-15(11)20-16/h6-9H,2-5,10H2,1H3.
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione?
1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione has a molecular weight of 337.21 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)octane-1,3-dione is sourced from PubChem (CID 43321144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).