1-(1-benzofuran-2-yl)pentane-1,3-dione

C13H12O3 — CID 28896262

IUPAC1-(1-benzofuran-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H12O3/c1-2-10(14)8-11(15)13-7-9-5-3-4-6-12(9)16-13/h3-7H,2,8H2,1H3
InChIKeyNVYCOMLZKKGVEA-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.98
Rot. Bonds4

About 1-(1-benzofuran-2-yl)pentane-1,3-dione

1-(1-benzofuran-2-yl)pentane-1,3-dione (PubChem CID 28896262) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)pentane-1,3-dione
PubChem CID28896262
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name1-(1-benzofuran-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H12O3/c1-2-10(14)8-11(15)13-7-9-5-3-4-6-12(9)16-13/h3-7H,2,8H2,1H3
InChIKeyNVYCOMLZKKGVEA-UHFFFAOYSA-N
XLogP2.98
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(1-benzofuran-2-yl)pentane-1,3-dione 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

1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
1-(1-benzofuran-2-yl)-3-(methylamino)propan-1-one
CID 114736388
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552679
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
1-(1-benzofuran-2-yl)-2-ethylsulfinylethanone
CID 64639066
1-(1-benzofuran-2-yl)ethanone
CID 15435
1-(1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736946
N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 40623926
(2S)-1-(1-benzofuran-2-yl)-2-(ethylamino)propan-1-one
CID 171632707
1-(1-benzofuran-2-yl)-2-(3-ethylphenoxy)ethanone
CID 43411796

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)pentane-1,3-dione?
The IUPAC name of 1-(1-benzofuran-2-yl)pentane-1,3-dione (CID 28896262) is 1-(1-benzofuran-2-yl)pentane-1,3-dione.
What is the SMILES notation for 1-(1-benzofuran-2-yl)pentane-1,3-dione?
The canonical SMILES for 1-(1-benzofuran-2-yl)pentane-1,3-dione is CCC(=O)CC(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)pentane-1,3-dione?
The InChIKey is NVYCOMLZKKGVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-2-10(14)8-11(15)13-7-9-5-3-4-6-12(9)16-13/h3-7H,2,8H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)pentane-1,3-dione?
1-(1-benzofuran-2-yl)pentane-1,3-dione has a molecular weight of 216.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)pentane-1,3-dione is sourced from PubChem (CID 28896262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).