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

C22H14ClNO5 — CID 5177321

IUPAC6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2cc(OCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H14ClNO5/c23-16-3-1-2-15(10-16)13-28-18-8-9-19-20(12-18)29-21(22(19)25)11-14-4-6-17(7-5-14)24(26)27/h1-12H,13H2
InChIKeyJTOZUZASDFWSFW-UHFFFAOYSA-N
MW407.81 g/mol
LogP5.44
Rot. Bonds5

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

6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 5177321) has the molecular formula C22H14ClNO5 and a molecular weight of 407.81 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID5177321
Molecular FormulaC22H14ClNO5
Molecular Weight407.81 g/mol
Exact Mass407.06
IUPAC Name6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2cc(OCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H14ClNO5/c23-16-3-1-2-15(10-16)13-28-18-8-9-19-20(12-18)29-21(22(19)25)11-14-4-6-17(7-5-14)24(26)27/h1-12H,13H2
InChIKeyJTOZUZASDFWSFW-UHFFFAOYSA-N
XLogP5.44
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 2017519
2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 5266521
6-[(4-ethenylphenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4602392
(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2015882
6-[(2-fluorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 1422839
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 177377469
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 3501358

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 5177321) is 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2cc(OCc3cccc(Cl)c3)ccc21.
What is the InChIKey of 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is JTOZUZASDFWSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO5/c23-16-3-1-2-15(10-16)13-28-18-8-9-19-20(12-18)29-21(22(19)25)11-14-4-6-17(7-5-14)24(26)27/h1-12H,13H2.
What are the key properties of 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 407.81 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 5177321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).