[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate

C22H13NO6 — CID 2020684

IUPAC[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O)c1ccccc1
InChIInChI=1S/C22H13NO6/c24-21-18-11-10-17(28-22(25)15-4-2-1-3-5-15)13-19(18)29-20(21)12-14-6-8-16(9-7-14)23(26)27/h1-13H/b20-12+
InChIKeyBLNFXRNQYOCXES-UDWIEESQSA-N
MW387.35 g/mol
LogP4.43
Rot. Bonds4

About [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate

[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate (PubChem CID 2020684) has the molecular formula C22H13NO6 and a molecular weight of 387.35 g/mol. Its IUPAC name is [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
PubChem CID2020684
Molecular FormulaC22H13NO6
Molecular Weight387.35 g/mol
Exact Mass387.07
IUPAC Name[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O)c1ccccc1
InChIInChI=1S/C22H13NO6/c24-21-18-11-10-17(28-22(25)15-4-2-1-3-5-15)13-19(18)29-20(21)12-14-6-8-16(9-7-14)23(26)27/h1-13H/b20-12+
InChIKeyBLNFXRNQYOCXES-UDWIEESQSA-N
XLogP4.43
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.43
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 3967359
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate
CID 5033383
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
CID 4297532
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The IUPAC name of [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate (CID 2020684) is [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate is O=C(Oc1ccc2c(c1)O/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O)c1ccccc1.
What is the InChIKey of [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
The InChIKey is BLNFXRNQYOCXES-UDWIEESQSA-N. The full InChI is InChI=1S/C22H13NO6/c24-21-18-11-10-17(28-22(25)15-4-2-1-3-5-15)13-19(18)29-20(21)12-14-6-8-16(9-7-14)23(26)27/h1-13H/b20-12+.
What are the key properties of [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate?
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate has a molecular weight of 387.35 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 2020684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).