3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one

C14H16O3 — CID 105132052

IUPAC3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one
SMILESCCOCCC(=O)c1cc2cccc(C)c2o1
InChIInChI=1S/C14H16O3/c1-3-16-8-7-12(15)13-9-11-6-4-5-10(2)14(11)17-13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyMLZKQDWMBHSDGU-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.35
Rot. Bonds5

About 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one

3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one (PubChem CID 105132052) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one
PubChem CID105132052
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one
SMILESCCOCCC(=O)c1cc2cccc(C)c2o1
InChIInChI=1S/C14H16O3/c1-3-16-8-7-12(15)13-9-11-6-4-5-10(2)14(11)17-13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyMLZKQDWMBHSDGU-UHFFFAOYSA-N
XLogP3.35
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfanylethanone
CID 114725200
3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 105131900
6-amino-4-ethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114736731
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
1-(7-ethyl-1-benzofuran-2-yl)butan-1-one
CID 65427841
3-amino-1-(7-methyl-1-benzofuran-2-yl)butan-1-one
CID 114736309
2-(4-bromophenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 114724990
2-(3-methoxyphenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 114725058
2-(2-fluorophenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 114725093
2-(4-chlorophenoxy)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 105132020
1-(7-propan-2-yl-1-benzofuran-2-yl)butan-1-one
CID 65427273
2-(azetidin-3-yl)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 114736814

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one?
The IUPAC name of 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one (CID 105132052) is 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one.
What is the SMILES notation for 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one?
The canonical SMILES for 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one is CCOCCC(=O)c1cc2cccc(C)c2o1.
What is the InChIKey of 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one?
The InChIKey is MLZKQDWMBHSDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-16-8-7-12(15)13-9-11-6-4-5-10(2)14(11)17-13/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one?
3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one has a molecular weight of 232.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one is sourced from PubChem (CID 105132052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).