(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one

C25H17ClO4 — CID 2009356

IUPAC(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C/C=C/c1ccccc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClO4/c26-19-11-9-18(10-12-19)22(27)16-29-20-13-14-21-24(15-20)30-23(25(21)28)8-4-7-17-5-2-1-3-6-17/h1-15H,16H2/b7-4+,23-8+
InChIKeyZBUFUFMFAJTBGN-GMPUIBMGSA-N
MW416.86 g/mol
LogP5.77
Rot. Bonds6

About (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one

(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one (PubChem CID 2009356) has the molecular formula C25H17ClO4 and a molecular weight of 416.86 g/mol. Its IUPAC name is (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
PubChem CID2009356
Molecular FormulaC25H17ClO4
Molecular Weight416.86 g/mol
Exact Mass416.08
IUPAC Name(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)O/C(=C/C=C/c1ccccc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClO4/c26-19-11-9-18(10-12-19)22(27)16-29-20-13-14-21-24(15-20)30-23(25(21)28)8-4-7-17-5-2-1-3-6-17/h1-15H,16H2/b7-4+,23-8+
InChIKeyZBUFUFMFAJTBGN-GMPUIBMGSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.77
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-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
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-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
2-cinnamylidene-6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4612897
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3785166
(2Z)-6-[(2-fluorophenyl)methoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2025171
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 3501358
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3696610
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one (CID 2009356) is (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one is O=C(COc1ccc2c(c1)O/C(=C/C=C/c1ccccc1)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The InChIKey is ZBUFUFMFAJTBGN-GMPUIBMGSA-N. The full InChI is InChI=1S/C25H17ClO4/c26-19-11-9-18(10-12-19)22(27)16-29-20-13-14-21-24(15-20)30-23(25(21)28)8-4-7-17-5-2-1-3-6-17/h1-15H,16H2/b7-4+,23-8+.
What are the key properties of (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one has a molecular weight of 416.86 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2009356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).