1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one

C13H13FO3 — CID 114725347

IUPAC1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cc2cccc(F)c2o1
InChIInChI=1S/C13H13FO3/c1-16-7-3-6-11(15)12-8-9-4-2-5-10(14)13(9)17-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyVFFMSOTWVWVITF-UHFFFAOYSA-N
MW236.24 g/mol
LogP3.18
Rot. Bonds5

About 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one

1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one (PubChem CID 114725347) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one
PubChem CID114725347
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cc2cccc(F)c2o1
InChIInChI=1S/C13H13FO3/c1-16-7-3-6-11(15)12-8-9-4-2-5-10(14)13(9)17-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyVFFMSOTWVWVITF-UHFFFAOYSA-N
XLogP3.18
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
CID 114725511
2-ethylsulfanyl-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 114725353
7-fluoro-1-benzofuran-2-carboxylic acid
CID 22244304
1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736948
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
2-cycloheptyl-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 115809805
1-(2-chloro-6-fluorophenyl)-4-methoxybutan-1-one
CID 115815531
2-amino-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
CID 114736846
3-amino-1-(7-fluoro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737156
2-(1-aminocyclobutyl)-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 114736987
1-(7-fluoro-1-benzofuran-2-yl)-2-(3-fluorophenyl)sulfanylethanone
CID 114725527
2-(2-fluorophenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 114725093

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one (CID 114725347) is 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one is COCCCC(=O)c1cc2cccc(F)c2o1.
What is the InChIKey of 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one?
The InChIKey is VFFMSOTWVWVITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c1-16-7-3-6-11(15)12-8-9-4-2-5-10(14)13(9)17-12/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one?
1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one has a molecular weight of 236.24 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 114725347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).