1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one

C16H21BrO3 — CID 116747601

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrO3/c1-4-16(5-2,19-3)14(18)10-12-9-13(17)8-11-6-7-20-15(11)12/h8-9H,4-7,10H2,1-3H3
InChIKeyGDPFTAZVQWOUFE-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.70
Rot. Bonds6

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one (PubChem CID 116747601) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
PubChem CID116747601
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrO3/c1-4-16(5-2,19-3)14(18)10-12-9-13(17)8-11-6-7-20-15(11)12/h8-9H,4-7,10H2,1-3H3
InChIKeyGDPFTAZVQWOUFE-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2-methoxyethoxy)propan-2-one
CID 114032554
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
CID 116748158
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one
CID 105126745
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
CID 114221889
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 115796884

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one (CID 116747601) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one is CCC(CC)(OC)C(=O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one?
The InChIKey is GDPFTAZVQWOUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-4-16(5-2,19-3)14(18)10-12-9-13(17)8-11-6-7-20-15(11)12/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one has a molecular weight of 341.25 g/mol, XLogP of 3.70, 6 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-ethyl-3-methoxypentan-2-one is sourced from PubChem (CID 116747601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).