[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate

C23H15NO6 — CID 19260877

IUPAC[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
SMILESCc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1
InChIInChI=1S/C23H15NO6/c1-14-2-4-15(5-3-14)12-21-22(25)19-11-10-18(13-20(19)30-21)29-23(26)16-6-8-17(9-7-16)24(27)28/h2-13H,1H3/b21-12-
InChIKeyWYBCZMXHAPDELN-MTJSOVHGSA-N
MW401.37 g/mol
LogP4.74
Rot. Bonds4

About [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate

[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate (PubChem CID 19260877) has the molecular formula C23H15NO6 and a molecular weight of 401.37 g/mol. Its IUPAC name is [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
PubChem CID19260877
Molecular FormulaC23H15NO6
Molecular Weight401.37 g/mol
Exact Mass401.09
IUPAC Name[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
SMILESCc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1
InChIInChI=1S/C23H15NO6/c1-14-2-4-15(5-3-14)12-21-22(25)19-11-10-18(13-20(19)30-21)29-23(26)16-6-8-17(9-7-16)24(27)28/h2-13H,1H3/b21-12-
InChIKeyWYBCZMXHAPDELN-MTJSOVHGSA-N
XLogP4.74
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.74
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

[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 3967359
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
CID 4297532
[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 2008183
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
The IUPAC name of [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate (CID 19260877) is [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
The canonical SMILES for [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate is Cc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
The InChIKey is WYBCZMXHAPDELN-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15NO6/c1-14-2-4-15(5-3-14)12-21-22(25)19-11-10-18(13-20(19)30-21)29-23(26)16-6-8-17(9-7-16)24(27)28/h2-13H,1H3/b21-12-.
What are the key properties of [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate has a molecular weight of 401.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 19260877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).