(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one

C22H13Cl2NO5 — CID 2017519

IUPAC(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C22H13Cl2NO5/c23-18-8-3-14(9-19(18)24)10-21-22(26)17-7-6-16(11-20(17)30-21)29-12-13-1-4-15(5-2-13)25(27)28/h1-11H,12H2/b21-10-
InChIKeyVBWBKEVGBGLJPN-FBHDLOMBSA-N
MW442.25 g/mol
LogP6.10
Rot. Bonds5

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

(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 2017519) has the molecular formula C22H13Cl2NO5 and a molecular weight of 442.25 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
PubChem CID2017519
Molecular FormulaC22H13Cl2NO5
Molecular Weight442.25 g/mol
Exact Mass441.02
IUPAC Name(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C22H13Cl2NO5/c23-18-8-3-14(9-19(18)24)10-21-22(26)17-7-6-16(11-20(17)30-21)29-12-13-1-4-15(5-2-13)25(27)28/h1-11H,12H2/b21-10-
InChIKeyVBWBKEVGBGLJPN-FBHDLOMBSA-N
XLogP6.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.25
LogP ≤ 56.10
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

2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 5266521
(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2015882
6-[(4-ethenylphenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4602392
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 2005453
6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 5177321
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
6-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265875
6-[(2-fluorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 1422839
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861245
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
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 (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one (CID 2017519) is (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one is O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is VBWBKEVGBGLJPN-FBHDLOMBSA-N. The full InChI is InChI=1S/C22H13Cl2NO5/c23-18-8-3-14(9-19(18)24)10-21-22(26)17-7-6-16(11-20(17)30-21)29-12-13-1-4-15(5-2-13)25(27)28/h1-11H,12H2/b21-10-.
What are the key properties of (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one?
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 442.25 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 2017519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).