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

C18H23BrO2 — CID 115796653

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
SMILESO=C(CCC1CCCCC1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C18H23BrO2/c19-16-10-14-8-9-21-18(14)15(11-16)12-17(20)7-6-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2
InChIKeyPZMZHQLIYGMGQX-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.86
Rot. Bonds5

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

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one (PubChem CID 115796653) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
PubChem CID115796653
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
SMILESO=C(CCC1CCCCC1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C18H23BrO2/c19-16-10-14-8-9-21-18(14)15(11-16)12-17(20)7-6-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2
InChIKeyPZMZHQLIYGMGQX-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one
CID 116563807
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
CID 116559463
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010417
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cyclohexylpropan-2-amine
CID 105031611
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one (CID 115796653) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one is O=C(CCC1CCCCC1)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one?
The InChIKey is PZMZHQLIYGMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c19-16-10-14-8-9-21-18(14)15(11-16)12-17(20)7-6-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one has a molecular weight of 351.28 g/mol, XLogP of 4.86, 5 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-cyclohexylbutan-2-one is sourced from PubChem (CID 115796653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).