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

C23H15ClO4 — CID 5266131

IUPAC2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1)C2=O)c1ccccc1
InChIInChI=1S/C23H15ClO4/c24-17-8-6-15(7-9-17)12-22-23(26)19-11-10-18(13-21(19)28-22)27-14-20(25)16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyJYGXBEVGHQDDAJ-UHFFFAOYSA-N
MW390.82 g/mol
LogP5.22
Rot. Bonds5

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

2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (PubChem CID 5266131) has the molecular formula C23H15ClO4 and a molecular weight of 390.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
PubChem CID5266131
Molecular FormulaC23H15ClO4
Molecular Weight390.82 g/mol
Exact Mass390.07
IUPAC Name2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1)C2=O)c1ccccc1
InChIInChI=1S/C23H15ClO4/c24-17-8-6-15(7-9-17)12-22-23(26)19-11-10-18(13-21(19)28-22)27-14-20(25)16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyJYGXBEVGHQDDAJ-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.82
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 3501358
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
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3785166
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2009356
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3696610
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one (CID 5266131) is 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is O=C(COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1)C2=O)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
The InChIKey is JYGXBEVGHQDDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO4/c24-17-8-6-15(7-9-17)12-22-23(26)19-11-10-18(13-21(19)28-22)27-14-20(25)16-4-2-1-3-5-16/h1-13H,14H2.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one?
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one has a molecular weight of 390.82 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one is sourced from PubChem (CID 5266131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).