1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one

C16H19BrO3 — CID 104541265

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H19BrO3/c17-12-9-11-6-8-20-16(11)14(10-12)15(18)5-4-13-3-1-2-7-19-13/h9-10,13H,1-8H2
InChIKeyZDLULCOCPHEZAC-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.92
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one (PubChem CID 104541265) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
PubChem CID104541265
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H19BrO3/c17-12-9-11-6-8-20-16(11)14(10-12)15(18)5-4-13-3-1-2-7-19-13/h9-10,13H,1-8H2
InChIKeyZDLULCOCPHEZAC-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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)-4-(oxan-2-yl)butan-2-one
CID 115796925
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-(oxan-2-yl)propan-1-ol
CID 104543058
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 104756798
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 81473361
1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-2-yl)propan-1-one
CID 63953931
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 104541247
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one (CID 104541265) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one is O=C(CCC1CCCCO1)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one?
The InChIKey is ZDLULCOCPHEZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c17-12-9-11-6-8-20-16(11)14(10-12)15(18)5-4-13-3-1-2-7-19-13/h9-10,13H,1-8H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one has a molecular weight of 339.23 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 104541265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).