[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate

C22H12N2O8 — CID 19260890

IUPAC[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H12N2O8/c25-21-18-8-7-17(31-22(26)14-4-2-6-16(11-14)24(29)30)12-19(18)32-20(21)10-13-3-1-5-15(9-13)23(27)28/h1-12H/b20-10-
InChIKeyXRVLCALJFSRIOS-JMIUGGIZSA-N
MW432.34 g/mol
LogP4.34
Rot. Bonds5

About [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate

[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (PubChem CID 19260890) has the molecular formula C22H12N2O8 and a molecular weight of 432.34 g/mol. Its IUPAC name is [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
PubChem CID19260890
Molecular FormulaC22H12N2O8
Molecular Weight432.34 g/mol
Exact Mass432.06
IUPAC Name[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H12N2O8/c25-21-18-8-7-17(31-22(26)14-4-2-6-16(11-14)24(29)30)12-19(18)32-20(21)10-13-3-1-5-15(9-13)23(27)28/h1-12H/b20-10-
InChIKeyXRVLCALJFSRIOS-JMIUGGIZSA-N
XLogP4.34
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835930

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The IUPAC name of [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (CID 19260890) is [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The canonical SMILES for [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is O=C(Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The InChIKey is XRVLCALJFSRIOS-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H12N2O8/c25-21-18-8-7-17(31-22(26)14-4-2-6-16(11-14)24(29)30)12-19(18)32-20(21)10-13-3-1-5-15(9-13)23(27)28/h1-12H/b20-10-.
What are the key properties of [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate has a molecular weight of 432.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is sourced from PubChem (CID 19260890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).