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

C23H14ClNO6 — CID 3501358

IUPAC6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClNO6/c24-16-5-3-15(4-6-16)20(26)13-30-18-9-10-19-21(12-18)31-22(23(19)27)11-14-1-7-17(8-2-14)25(28)29/h1-12H,13H2
InChIKeyKBGBVQIBMNJHEW-UHFFFAOYSA-N
MW435.82 g/mol
LogP5.13
Rot. Bonds6

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

6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 3501358) has the molecular formula C23H14ClNO6 and a molecular weight of 435.82 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID3501358
Molecular FormulaC23H14ClNO6
Molecular Weight435.82 g/mol
Exact Mass435.05
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClNO6/c24-16-5-3-15(4-6-16)20(26)13-30-18-9-10-19-21(12-18)31-22(23(19)27)11-14-1-7-17(8-2-14)25(28)29/h1-12H,13H2
InChIKeyKBGBVQIBMNJHEW-UHFFFAOYSA-N
XLogP5.13
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.82
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
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-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 5177321
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4037384
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
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
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 3501358) is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is O=C(COc1ccc2c(c1)OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is KBGBVQIBMNJHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO6/c24-16-5-3-15(4-6-16)20(26)13-30-18-9-10-19-21(12-18)31-22(23(19)27)11-14-1-7-17(8-2-14)25(28)29/h1-12H,13H2.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 435.82 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 3501358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).