(E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one

C13H12O4 — CID 5319960

IUPAC(E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one
SMILESCOc1c(O)oc2ccc(/C=C/C(C)=O)cc12
InChIInChI=1S/C13H12O4/c1-8(14)3-4-9-5-6-11-10(7-9)12(16-2)13(15)17-11/h3-7,15H,1-2H3/b4-3+
InChIKeyNGLQPPQDBIMYKL-ONEGZZNKSA-N
MW232.23 g/mol
LogP2.75
Rot. Bonds3

About (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one

(E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one (PubChem CID 5319960) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one
PubChem CID5319960
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one
SMILESCOc1c(O)oc2ccc(/C=C/C(C)=O)cc12
InChIInChI=1S/C13H12O4/c1-8(14)3-4-9-5-6-11-10(7-9)12(16-2)13(15)17-11/h3-7,15H,1-2H3/b4-3+
InChIKeyNGLQPPQDBIMYKL-ONEGZZNKSA-N
XLogP2.75
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one (CID 5319960) is (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one is COc1c(O)oc2ccc(/C=C/C(C)=O)cc12.
What is the InChIKey of (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one?
The InChIKey is NGLQPPQDBIMYKL-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12O4/c1-8(14)3-4-9-5-6-11-10(7-9)12(16-2)13(15)17-11/h3-7,15H,1-2H3/b4-3+.
What are the key properties of (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one?
(E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one has a molecular weight of 232.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxy-3-methoxy-1-benzofuran-5-yl)but-3-en-2-one is sourced from PubChem (CID 5319960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).