1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one

C14H17BrO2 — CID 104541228

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H17BrO2/c1-9(2)3-4-13(16)12-8-11(15)7-10-5-6-17-14(10)12/h7-9H,3-6H2,1-2H3
InChIKeyIJWUFNOXHVOKQN-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.00
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one (PubChem CID 104541228) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
PubChem CID104541228
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H17BrO2/c1-9(2)3-4-13(16)12-8-11(15)7-10-5-6-17-14(10)12/h7-9H,3-6H2,1-2H3
InChIKeyIJWUFNOXHVOKQN-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82251833
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxolan-2-yl)propan-1-one
CID 104541335
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
CID 104541265
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309448
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874214
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 104541247
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 104541970
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
(2-amino-5-fluorophenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544248

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one (CID 104541228) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one is CC(C)CCC(=O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one?
The InChIKey is IJWUFNOXHVOKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-9(2)3-4-13(16)12-8-11(15)7-10-5-6-17-14(10)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one has a molecular weight of 297.19 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one is sourced from PubChem (CID 104541228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).