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

C23H15NO7 — CID 5264393

IUPAC[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESCOc1ccccc1C=C1Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O
InChIInChI=1S/C23H15NO7/c1-29-19-8-3-2-5-14(19)12-21-22(25)18-10-9-17(13-20(18)31-21)30-23(26)15-6-4-7-16(11-15)24(27)28/h2-13H,1H3
InChIKeySVUIQABWCXQMRW-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.44
Rot. Bonds5

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

[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (PubChem CID 5264393) has the molecular formula C23H15NO7 and a molecular weight of 417.37 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
PubChem CID5264393
Molecular FormulaC23H15NO7
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
SMILESCOc1ccccc1C=C1Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O
InChIInChI=1S/C23H15NO7/c1-29-19-8-3-2-5-14(19)12-21-22(25)18-10-9-17(13-20(18)31-21)30-23(26)15-6-4-7-16(11-15)24(27)28/h2-13H,1H3
InChIKeySVUIQABWCXQMRW-UHFFFAOYSA-N
XLogP4.44
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
[(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] 3,4-dimethoxybenzoate
CID 4252855
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835930
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate (CID 5264393) is [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is COc1ccccc1C=C1Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O.
What is the InChIKey of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
The InChIKey is SVUIQABWCXQMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO7/c1-29-19-8-3-2-5-14(19)12-21-22(25)18-10-9-17(13-20(18)31-21)30-23(26)15-6-4-7-16(11-15)24(27)28/h2-13H,1H3.
What are the key properties of [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate?
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate has a molecular weight of 417.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate is sourced from PubChem (CID 5264393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).