1-(1-benzofuran-3-yl)-3-methylbutan-2-one

C13H14O2 — CID 164836556

IUPAC1-(1-benzofuran-3-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1coc2ccccc12
InChIInChI=1S/C13H14O2/c1-9(2)12(14)7-10-8-15-13-6-4-3-5-11(10)13/h3-6,8-9H,7H2,1-2H3
InChIKeyOQXYGQFDSMQZFR-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.20
Rot. Bonds3

About 1-(1-benzofuran-3-yl)-3-methylbutan-2-one

1-(1-benzofuran-3-yl)-3-methylbutan-2-one (PubChem CID 164836556) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-3-methylbutan-2-one
PubChem CID164836556
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(1-benzofuran-3-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1coc2ccccc12
InChIInChI=1S/C13H14O2/c1-9(2)12(14)7-10-8-15-13-6-4-3-5-11(10)13/h3-6,8-9H,7H2,1-2H3
InChIKeyOQXYGQFDSMQZFR-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
S-ethyl 2-(1-benzofuran-3-yl)ethanethioate
CID 91620594
3-(1-benzofuran-3-ylmethylamino)butanamide
CID 115677058
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821
acetyl 2-(1-benzofuran-3-yl)acetate
CID 175154988
N-[2-(1-benzofuran-3-yl)ethyl]-2-hydroxypropanamide
CID 115140987
4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
2-(1-benzofuran-3-yl)-N-methyl-N-phenylacetamide
CID 110856943
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834994

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(1-benzofuran-3-yl)-3-methylbutan-2-one (CID 164836556) is 1-(1-benzofuran-3-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(1-benzofuran-3-yl)-3-methylbutan-2-one is CC(C)C(=O)Cc1coc2ccccc12.
What is the InChIKey of 1-(1-benzofuran-3-yl)-3-methylbutan-2-one?
The InChIKey is OQXYGQFDSMQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-9(2)12(14)7-10-8-15-13-6-4-3-5-11(10)13/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-(1-benzofuran-3-yl)-3-methylbutan-2-one?
1-(1-benzofuran-3-yl)-3-methylbutan-2-one has a molecular weight of 202.25 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-3-methylbutan-2-one is sourced from PubChem (CID 164836556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).