3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one

C14H16O3 — CID 105131900

IUPAC3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
SMILESCCOCCC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C14H16O3/c1-3-16-7-6-12(15)14-9-11-8-10(2)4-5-13(11)17-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyPAIJITLTMFKXCD-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.35
Rot. Bonds5

About 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one

3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one (PubChem CID 105131900) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
PubChem CID105131900
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
SMILESCCOCCC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C14H16O3/c1-3-16-7-6-12(15)14-9-11-8-10(2)4-5-13(11)17-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyPAIJITLTMFKXCD-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-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
CID 105132223
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
N,5-dimethyl-N-propyl-1-benzofuran-2-carboxamide
CID 177170487
[3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propyl]hydrazine
CID 105338315
1-(5-methyl-1-benzofuran-2-yl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66448685
ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane
CID 158156070
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one?
The IUPAC name of 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one (CID 105131900) is 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one.
What is the SMILES notation for 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one?
The canonical SMILES for 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one is CCOCCC(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one?
The InChIKey is PAIJITLTMFKXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-16-7-6-12(15)14-9-11-8-10(2)4-5-13(11)17-14/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one?
3-ethoxy-1-(5-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-(5-methyl-1-benzofuran-2-yl)propan-1-one is sourced from PubChem (CID 105131900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).