1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone

C13H14O4 — CID 142029220

IUPAC1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2c(OCCCO)cccc2o1
InChIInChI=1S/C13H14O4/c1-9(15)13-8-10-11(16-7-3-6-14)4-2-5-12(10)17-13/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyNZMLGXAOVXOMNZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.40
Rot. Bonds5

About 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone

1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone (PubChem CID 142029220) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone
PubChem CID142029220
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2c(OCCCO)cccc2o1
InChIInChI=1S/C13H14O4/c1-9(15)13-8-10-11(16-7-3-6-14)4-2-5-12(10)17-13/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyNZMLGXAOVXOMNZ-UHFFFAOYSA-N
XLogP2.40
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-hydroxypropoxy)-1-benzofuran-2-carboxylate
CID 142029288
1-(4-methoxy-1-benzofuran-2-yl)ethanone
CID 3042306
4-(3-methylsulfonylpropoxy)-1-benzofuran-2-carboxylic acid
CID 142499875
4-propan-2-yloxy-1-benzofuran-2-carboxylic acid
CID 68711544
4-[2,3-bis(4-hydroxybutoxy)phenoxy]butan-1-ol
CID 135239341
1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
CID 53233010
3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 67925075
1-(1-benzofuran-2-yl)ethanone
CID 15435
3-(4-methylnaphthalen-1-yl)oxypropan-1-ol
CID 15349996
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501
2-amino-3-(3-hydroxypropoxy)phenol
CID 114764312
4-dibenzofuran-1-yloxybutanoic acid
CID 23223511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone (CID 142029220) is 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone is CC(=O)c1cc2c(OCCCO)cccc2o1.
What is the InChIKey of 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone?
The InChIKey is NZMLGXAOVXOMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(15)13-8-10-11(16-7-3-6-14)4-2-5-12(10)17-13/h2,4-5,8,14H,3,6-7H2,1H3.
What are the key properties of 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone?
1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone has a molecular weight of 234.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropoxy)-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 142029220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).