(2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate

C17H12O4 — CID 46944675

IUPAC(2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C17H12O4/c18-16(9-6-12-4-2-1-3-5-12)20-14-7-8-15-13(10-14)11-17(19)21-15/h1-10H,11H2/b9-6+
InChIKeyLNAJHFBURMAQSH-RMKNXTFCSA-N
MW280.28 g/mol
LogP2.77
Rot. Bonds3

About (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate

(2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate (PubChem CID 46944675) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate
PubChem CID46944675
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C17H12O4/c18-16(9-6-12-4-2-1-3-5-12)20-14-7-8-15-13(10-14)11-17(19)21-15/h1-10H,11H2/b9-6+
InChIKeyLNAJHFBURMAQSH-RMKNXTFCSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate (CID 46944675) is (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)CC(=O)O2.
What is the InChIKey of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate?
The InChIKey is LNAJHFBURMAQSH-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12O4/c18-16(9-6-12-4-2-1-3-5-12)20-14-7-8-15-13(10-14)11-17(19)21-15/h1-10H,11H2/b9-6+.
What are the key properties of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate?
(2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate has a molecular weight of 280.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1-benzofuran-5-yl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 46944675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).