1-(1-benzofuran-7-yl)prop-2-enyl acetate

C13H12O3 — CID 68571120

IUPAC1-(1-benzofuran-7-yl)prop-2-enyl acetate
SMILESC=CC(OC(C)=O)c1cccc2ccoc12
InChIInChI=1S/C13H12O3/c1-3-12(16-9(2)14)11-6-4-5-10-7-8-15-13(10)11/h3-8,12H,1H2,2H3
InChIKeyJTZBXZDGKZCVIW-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.22
Rot. Bonds3

About 1-(1-benzofuran-7-yl)prop-2-enyl acetate

1-(1-benzofuran-7-yl)prop-2-enyl acetate (PubChem CID 68571120) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(1-benzofuran-7-yl)prop-2-enyl acetate.

Molecular Properties

Compound Name1-(1-benzofuran-7-yl)prop-2-enyl acetate
PubChem CID68571120
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name1-(1-benzofuran-7-yl)prop-2-enyl acetate
SMILESC=CC(OC(C)=O)c1cccc2ccoc12
InChIInChI=1S/C13H12O3/c1-3-12(16-9(2)14)11-6-4-5-10-7-8-15-13(10)11/h3-8,12H,1H2,2H3
InChIKeyJTZBXZDGKZCVIW-UHFFFAOYSA-N
XLogP3.22
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-7-yl)prop-2-enyl acetate?
The IUPAC name of 1-(1-benzofuran-7-yl)prop-2-enyl acetate (CID 68571120) is 1-(1-benzofuran-7-yl)prop-2-enyl acetate.
What is the SMILES notation for 1-(1-benzofuran-7-yl)prop-2-enyl acetate?
The canonical SMILES for 1-(1-benzofuran-7-yl)prop-2-enyl acetate is C=CC(OC(C)=O)c1cccc2ccoc12.
What is the InChIKey of 1-(1-benzofuran-7-yl)prop-2-enyl acetate?
The InChIKey is JTZBXZDGKZCVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-12(16-9(2)14)11-6-4-5-10-7-8-15-13(10)11/h3-8,12H,1H2,2H3.
What are the key properties of 1-(1-benzofuran-7-yl)prop-2-enyl acetate?
1-(1-benzofuran-7-yl)prop-2-enyl acetate has a molecular weight of 216.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-7-yl)prop-2-enyl acetate is sourced from PubChem (CID 68571120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).