2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one

C25H20O5 — CID 4711133

IUPAC2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESCCOc1ccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc1
InChIInChI=1S/C25H20O5/c1-2-28-19-10-8-17(9-11-19)14-24-25(27)21-13-12-20(15-23(21)30-24)29-16-22(26)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3
InChIKeyODOHBINIONBPAO-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.96
Rot. Bonds7

About 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one

2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (PubChem CID 4711133) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
PubChem CID4711133
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESCCOc1ccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc1
InChIInChI=1S/C25H20O5/c1-2-28-19-10-8-17(9-11-19)14-24-25(27)21-13-12-20(15-23(21)30-24)29-16-22(26)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3
InChIKeyODOHBINIONBPAO-UHFFFAOYSA-N
XLogP4.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 5266143
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The IUPAC name of 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (CID 4711133) is 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is CCOc1ccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The InChIKey is ODOHBINIONBPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-2-28-19-10-8-17(9-11-19)14-24-25(27)21-13-12-20(15-23(21)30-24)29-16-22(26)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3.
What are the key properties of 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one has a molecular weight of 400.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is sourced from PubChem (CID 4711133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).