(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal

C12H10O3 — CID 171527809

IUPAC(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal
SMILESO=C/C=C/C(=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C12H10O3/c13-6-1-2-11(14)10-4-3-9-5-7-15-12(9)8-10/h1-4,6,8H,5,7H2/b2-1+
InChIKeyVUOVCYGLCFJSCA-OWOJBTEDSA-N
MW202.21 g/mol
LogP1.56
Rot. Bonds3

About (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal

(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal (PubChem CID 171527809) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal.

Molecular Properties

Compound Name(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal
PubChem CID171527809
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal
SMILESO=C/C=C/C(=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C12H10O3/c13-6-1-2-11(14)10-4-3-9-5-7-15-12(9)8-10/h1-4,6,8H,5,7H2/b2-1+
InChIKeyVUOVCYGLCFJSCA-OWOJBTEDSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal?
The IUPAC name of (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal (CID 171527809) is (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal.
What is the SMILES notation for (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal?
The canonical SMILES for (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal is O=C/C=C/C(=O)c1ccc2c(c1)OCC2.
What is the InChIKey of (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal?
The InChIKey is VUOVCYGLCFJSCA-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H10O3/c13-6-1-2-11(14)10-4-3-9-5-7-15-12(9)8-10/h1-4,6,8H,5,7H2/b2-1+.
What are the key properties of (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal?
(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal has a molecular weight of 202.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal is sourced from PubChem (CID 171527809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).