4-(1-benzofuran-5-yl)butan-2-one

C12H12O2 — CID 70511812

IUPAC4-(1-benzofuran-5-yl)butan-2-one
SMILESCC(=O)CCc1ccc2occc2c1
InChIInChI=1S/C12H12O2/c1-9(13)2-3-10-4-5-12-11(8-10)6-7-14-12/h4-8H,2-3H2,1H3
InChIKeyYPGYFCWSGQDHII-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.95
Rot. Bonds3

About 4-(1-benzofuran-5-yl)butan-2-one

4-(1-benzofuran-5-yl)butan-2-one (PubChem CID 70511812) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)butan-2-one
PubChem CID70511812
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-(1-benzofuran-5-yl)butan-2-one
SMILESCC(=O)CCc1ccc2occc2c1
InChIInChI=1S/C12H12O2/c1-9(13)2-3-10-4-5-12-11(8-10)6-7-14-12/h4-8H,2-3H2,1H3
InChIKeyYPGYFCWSGQDHII-UHFFFAOYSA-N
XLogP2.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
CID 58234278
3-(1-benzofuran-5-yl)-1-phenylpropan-1-one
CID 140968669
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
2-(1-benzofuran-5-yl)-N-methylethanamine
CID 168924293
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride
CID 87888033
3-(1-benzofuran-5-ylmethylamino)propanoic acid
CID 139017040
5-(chloromethyl)-1-benzofuran
CID 54069342
1-benzofuran-5-ylmethanamine
CID 2795182
1-benzofuran-5-ylmethanesulfonyl chloride
CID 53436020
3-(1-benzofuran-5-yl)-2-methylpropanal
CID 83829075
tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate
CID 59722487

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)butan-2-one?
The IUPAC name of 4-(1-benzofuran-5-yl)butan-2-one (CID 70511812) is 4-(1-benzofuran-5-yl)butan-2-one.
What is the SMILES notation for 4-(1-benzofuran-5-yl)butan-2-one?
The canonical SMILES for 4-(1-benzofuran-5-yl)butan-2-one is CC(=O)CCc1ccc2occc2c1.
What is the InChIKey of 4-(1-benzofuran-5-yl)butan-2-one?
The InChIKey is YPGYFCWSGQDHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-9(13)2-3-10-4-5-12-11(8-10)6-7-14-12/h4-8H,2-3H2,1H3.
What are the key properties of 4-(1-benzofuran-5-yl)butan-2-one?
4-(1-benzofuran-5-yl)butan-2-one has a molecular weight of 188.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)butan-2-one is sourced from PubChem (CID 70511812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).