1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate

C17H24O4 — CID 142129811

IUPAC1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate
SMILESCC(=O)c1cc2ccccc2o1.Cc1ccccc1.O.O.[H][H].[H][H]
InChIInChI=1S/C10H8O2.C7H8.2H2O.2H2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10;1-7-5-3-2-4-6-7;;;;/h2-6H,1H3;2-6H,1H3;2*1H2;2*1H
InChIKeyORNMOVJDIMMNOO-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.47
Rot. Bonds1

About 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate

1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate (PubChem CID 142129811) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate
PubChem CID142129811
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate
SMILESCC(=O)c1cc2ccccc2o1.Cc1ccccc1.O.O.[H][H].[H][H]
InChIInChI=1S/C10H8O2.C7H8.2H2O.2H2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10;1-7-5-3-2-4-6-7;;;;/h2-6H,1H3;2-6H,1H3;2*1H2;2*1H
InChIKeyORNMOVJDIMMNOO-UHFFFAOYSA-N
XLogP3.47
TPSA93.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzofuran-2-yl)ethanone
CID 15435
1-(6-methyl-1-benzofuran-2-yl)ethanone
CID 159473013
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
1-benzofuran-2-carboxamide;hydrate;dihydrochloride
CID 144595737
[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate
CID 19189316
1-(1-benzofuran-2-yl)-2-(3-methylphenyl)sulfanylethanone
CID 61243446
(E)-1-(1-benzofuran-2-yl)-3-(4-methylanilino)prop-2-en-1-one
CID 177371968
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
1-[4-(1-benzofuran-2-carbonyl)thiophen-2-yl]ethanone
CID 3747512
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 7972415
4-[1-benzofuran-2-carbonyl(methyl)amino]butanoic acid
CID 43235400

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate?
The IUPAC name of 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate (CID 142129811) is 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate.
What is the SMILES notation for 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate?
The canonical SMILES for 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate is CC(=O)c1cc2ccccc2o1.Cc1ccccc1.O.O.[H][H].[H][H].
What is the InChIKey of 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate?
The InChIKey is ORNMOVJDIMMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C7H8.2H2O.2H2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10;1-7-5-3-2-4-6-7;;;;/h2-6H,1H3;2-6H,1H3;2*1H2;2*1H.
What are the key properties of 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate?
1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate has a molecular weight of 292.37 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate is sourced from PubChem (CID 142129811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).