(3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one

C18H15NO4 — CID 793671

IUPAC(3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one
SMILESCc1cc(C)c(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])cc1C
InChIInChI=1S/C18H15NO4/c1-10-8-12(3)15(9-11(10)2)16(19(21)22)17-13-6-4-5-7-14(13)18(20)23-17/h4-9H,1-3H3/b17-16+
InChIKeyDWNWOBJVFUNKNV-WUKNDPDISA-N
MW309.32 g/mol
LogP3.88
Rot. Bonds2

About (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one

(3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one (PubChem CID 793671) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one
PubChem CID793671
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one
SMILESCc1cc(C)c(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])cc1C
InChIInChI=1S/C18H15NO4/c1-10-8-12(3)15(9-11(10)2)16(19(21)22)17-13-6-4-5-7-14(13)18(20)23-17/h4-9H,1-3H3/b17-16+
InChIKeyDWNWOBJVFUNKNV-WUKNDPDISA-N
XLogP3.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one (CID 793671) is (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one is Cc1cc(C)c(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])cc1C.
What is the InChIKey of (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one?
The InChIKey is DWNWOBJVFUNKNV-WUKNDPDISA-N. The full InChI is InChI=1S/C18H15NO4/c1-10-8-12(3)15(9-11(10)2)16(19(21)22)17-13-6-4-5-7-14(13)18(20)23-17/h4-9H,1-3H3/b17-16+.
What are the key properties of (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one?
(3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one has a molecular weight of 309.32 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 793671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).