1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one

C14H14O2 — CID 104803537

IUPAC1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C14H14O2/c1-2-3-4-8-12(15)14-10-11-7-5-6-9-13(11)16-14/h5-7,9,14H,4,8,10H2,1H3
InChIKeyHAPZATLWXFAFNW-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.36
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one

1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one (PubChem CID 104803537) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one
PubChem CID104803537
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C14H14O2/c1-2-3-4-8-12(15)14-10-11-7-5-6-9-13(11)16-14/h5-7,9,14H,4,8,10H2,1H3
InChIKeyHAPZATLWXFAFNW-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)hex-4-yn-1-one
CID 104803319
2-chloro-1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]ethanone
CID 93494296
2-chloro-1-(2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 45080935
N-(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60896123
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pent-3-yn-1-amine
CID 104806388
N-(2-cyanoethyl)-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 54992715
(Z)-2-(2,3-dihydro-1-benzofuran-2-yl)but-2-enamide
CID 90190601
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
1-(2,3-dihydro-1-benzofuran-2-yl)-2-(1H-imidazol-2-yl)ethanone
CID 43162766
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698818

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one (CID 104803537) is 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one is CC#CCCC(=O)C1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one?
The InChIKey is HAPZATLWXFAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-3-4-8-12(15)14-10-11-7-5-6-9-13(11)16-14/h5-7,9,14H,4,8,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one?
1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-yl)hex-4-yn-1-one is sourced from PubChem (CID 104803537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).