1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone

C13H14O5 — CID 13130644

IUPAC1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(OCC(O)CO)c2o1
InChIInChI=1S/C13H14O5/c1-8(15)12-5-9-3-2-4-11(13(9)18-12)17-7-10(16)6-14/h2-5,10,14,16H,6-7H2,1H3
InChIKeyIPRYYNPKEKMUIX-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.37
Rot. Bonds5

About 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone

1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone (PubChem CID 13130644) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone
PubChem CID13130644
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(OCC(O)CO)c2o1
InChIInChI=1S/C13H14O5/c1-8(15)12-5-9-3-2-4-11(13(9)18-12)17-7-10(16)6-14/h2-5,10,14,16H,6-7H2,1H3
InChIKeyIPRYYNPKEKMUIX-UHFFFAOYSA-N
XLogP1.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-prop-2-enoxy-1-benzofuran-2-yl)ethanone
CID 175384005
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
CID 21238595
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
1-(7-butan-2-yl-1-benzofuran-2-yl)ethanone
CID 14468441
bis[7-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 13455063
1-(7-methoxy-1-benzofuran-2-yl)propan-1-one
CID 65427049
8-(2,3-dihydroxypropoxy)-4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 174466458
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
bis[7-[2-(diethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 13393488
tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate
CID 10849916
3-acetyl-8-ethoxychromen-2-one
CID 3266617
1-[7-(trifluoromethyl)-1-benzofuran-2-yl]ethanone
CID 117196464

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone (CID 13130644) is 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone is CC(=O)c1cc2cccc(OCC(O)CO)c2o1.
What is the InChIKey of 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone?
The InChIKey is IPRYYNPKEKMUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8(15)12-5-9-3-2-4-11(13(9)18-12)17-7-10(16)6-14/h2-5,10,14,16H,6-7H2,1H3.
What are the key properties of 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone?
1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone has a molecular weight of 250.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 13130644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).