1-(2-methyl-1-benzofuran-3-yl)butan-1-one

C13H14O2 — CID 139824146

IUPAC1-(2-methyl-1-benzofuran-3-yl)butan-1-one
SMILESCCCC(=O)c1c(C)oc2ccccc12
InChIInChI=1S/C13H14O2/c1-3-6-11(14)13-9(2)15-12-8-5-4-7-10(12)13/h4-5,7-8H,3,6H2,1-2H3
InChIKeyBBRQNYMVTHCAQZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.72
Rot. Bonds3

About 1-(2-methyl-1-benzofuran-3-yl)butan-1-one

1-(2-methyl-1-benzofuran-3-yl)butan-1-one (PubChem CID 139824146) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-3-yl)butan-1-one
PubChem CID139824146
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(2-methyl-1-benzofuran-3-yl)butan-1-one
SMILESCCCC(=O)c1c(C)oc2ccccc12
InChIInChI=1S/C13H14O2/c1-3-6-11(14)13-9(2)15-12-8-5-4-7-10(12)13/h4-5,7-8H,3,6H2,1-2H3
InChIKeyBBRQNYMVTHCAQZ-UHFFFAOYSA-N
XLogP3.72
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-hydroxy-3,5-diiodophenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 10164183
(2-methyl-1-benzofuran-3-yl)-piperidin-1-ylmethanone
CID 110703112
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
(2-methoxyphenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 14018362
2-(2-methyl-1-benzofuran-3-yl)butanoic acid
CID 116987423
1-(2-ethyl-1-benzofuran-3-yl)-2-methylpentan-1-one
CID 63496415
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
2-(2-methyl-1-benzofuran-3-yl)acetyl chloride
CID 142975043
3-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoyl]-2-methylchromen-4-one
CID 110174890
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
1-(2-ethyl-1-benzofuran-3-yl)-3-methylbutan-1-one
CID 62957846
ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate
CID 3124075

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-3-yl)butan-1-one?
The IUPAC name of 1-(2-methyl-1-benzofuran-3-yl)butan-1-one (CID 139824146) is 1-(2-methyl-1-benzofuran-3-yl)butan-1-one.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-3-yl)butan-1-one?
The canonical SMILES for 1-(2-methyl-1-benzofuran-3-yl)butan-1-one is CCCC(=O)c1c(C)oc2ccccc12.
What is the InChIKey of 1-(2-methyl-1-benzofuran-3-yl)butan-1-one?
The InChIKey is BBRQNYMVTHCAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-6-11(14)13-9(2)15-12-8-5-4-7-10(12)13/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 1-(2-methyl-1-benzofuran-3-yl)butan-1-one?
1-(2-methyl-1-benzofuran-3-yl)butan-1-one has a molecular weight of 202.25 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-3-yl)butan-1-one is sourced from PubChem (CID 139824146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).