(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one

C12H12O2 — CID 103453398

IUPAC(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc2c1OCC2
InChIInChI=1S/C12H12O2/c1-2-4-11(13)10-6-3-5-9-7-8-14-12(9)10/h2-6H,7-8H2,1H3/b4-2+
InChIKeyOWLXGOHXBZXFRA-DUXPYHPUSA-N
MW188.23 g/mol
LogP2.38
Rot. Bonds2

About (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one

(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one (PubChem CID 103453398) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one
PubChem CID103453398
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc2c1OCC2
InChIInChI=1S/C12H12O2/c1-2-4-11(13)10-6-3-5-9-7-8-14-12(9)10/h2-6H,7-8H2,1H3/b4-2+
InChIKeyOWLXGOHXBZXFRA-DUXPYHPUSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dihydro-2H-chromen-8-yl)pent-2-en-1-one
CID 103454118
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2,3-dihydro-1-benzofuran-7-yl-(2,6-dimethylphenyl)methanone
CID 114026900
1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylsulfanylethanone
CID 114744072
2-chloro-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 25002538
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(methylamino)ethanone
CID 96750554
1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylbutan-1-one
CID 114744106
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
2,3-dihydro-1-benzofuran-7-yl-(5-methylthiophen-2-yl)methanone
CID 115814343
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylsulfanylethanone
CID 114744136
(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 115814188
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(ethylamino)ethanone
CID 114747824

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one (CID 103453398) is (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one is C/C=C/C(=O)c1cccc2c1OCC2.
What is the InChIKey of (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one?
The InChIKey is OWLXGOHXBZXFRA-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-4-11(13)10-6-3-5-9-7-8-14-12(9)10/h2-6H,7-8H2,1H3/b4-2+.
What are the key properties of (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one?
(E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one has a molecular weight of 188.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1-benzofuran-7-yl)but-2-en-1-one is sourced from PubChem (CID 103453398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).